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Chemical ID: 7063079

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2C4CCCN4C

Chemical ID:

7063079

Name [?]:

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

SMILES [?]:

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2C4CCCN4C

InChi [?]:

InChI=1/C22H27N3O3S/c1-16(26)23-18-9-11-19(12-10-18)29(27,28)25-15-13-17-6-3-4-7-20(17)22(25)21-8-5-14-24(21)2/h3-4,6-7,9-12,21-22H,5,8,13-15H2,1-2H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,29,19,20,26,18,21,25,6,10,7,9,16,27,15,2,17,5,8,22,24,23,4,28,14,3,12,13,11/E:(9,10)(11,12)(27,28)/CRV:29.6/rA:29cCCONCCCCCCSOONCCCCCCCCCCCCCNC/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;s26;s24s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₃O₃S
All Atoms:	56
Heavy Atoms:	29
Chiral Atoms:	4

ZAP Information [?]

Total:	10.1618
Area:	568.43
Solvation:	-4.04894
Coulombic:	-30.6619

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	413.534
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.42
LogP (Chemaxon):	2.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value