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Chemical ID: 7062986

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4

Chemical ID:

7062986

Name [?]:

N-[4-[[1-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4

InChi [?]:

InChI=1/C23H23N3O3S/c1-17(27)25-20-6-8-21(9-7-20)30(28,29)26-15-12-19-4-2-3-5-22(19)23(26)16-18-10-13-24-14-11-18/h2-11,13-14,23H,12,15-16H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,26,30,16,27,29,15,24,2,25,17,5,8,22,23,28,4,14,3,12,13,11/E:(6,7)(8,9)(10,11)(13,14)(28,29)/CRV:30.6/rA:30cCCONCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₃S
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	10.5832
Area:	584.14
Solvation:	-4.02029
Coulombic:	-32.6262

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	421.513
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.64
LogP (Chemaxon):	3.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value