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Chemical ID: 7063080

CN1CCCC1C2c3ccccc3CCN2S(=O)(=O)c4ccc(cc4)OC

Chemical ID:

7063080

Name [?]:

2-(4-methoxyphenyl)sulfonyl-1-(1-methylpyrrolidin-2-yl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

CN1CCCC1C2c3ccccc3CCN2S(=O)(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C21H26N2O3S/c1-22-14-5-8-20(22)21-19-7-4-3-6-16(19)13-15-23(21)27(24,25)18-11-9-17(26-2)10-12-18/h3-4,6-7,9-12,20-21H,5,8,13-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,11,10,4,12,9,5,22,24,21,25,14,3,15,13,23,20,8,6,7,2,16,18,19,26,17/E:(9,10)(11,12)(24,25)/CRV:27.6/rA:27cCNCCCCCCCCCCCCCNSOOCCCCCCOC/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s7s15;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₂O₃S
All Atoms:	53
Heavy Atoms:	27
Chiral Atoms:	4

ZAP Information [?]

Total:	9.86573
Area:	530.403
Solvation:	-3.39435
Coulombic:	-21.8604

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	386.509
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.08
LogP (Chemaxon):	3.12

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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