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Chemical ID: 5405541

c1ccc2cc(ccc2c1)S(=O)(=O)CC(=O)Nc3cc(ccc3N4CCCC4)Cl

Chemical ID:

5405541

Name [?]:

N-(5-chloro-2-pyrrolidin-1-yl-phenyl)-2-(2-naphthylsulfonyl)acetamide

SMILES [?]:

c1ccc2cc(ccc2c1)S(=O)(=O)CC(=O)Nc3cc(ccc3N4CCCC4)Cl

InChi [?]:

InChI=1/C22H21ClN2O3S/c23-18-8-10-21(25-11-3-4-12-25)20(14-18)24-22(26)15-29(27,28)19-9-7-16-5-1-2-6-17(16)13-19/h1-2,5-10,13-14H,3-4,11-12,15H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,10,3,8,21,7,22,25,28,5,19,14,9,4,20,6,18,23,15,29,17,24,16,12,13,11/E:(3,4)(11,12)(27,28)/CRV:29.6/rA:29nCCCCCCCCCCSOOCCONCCCCCCNCCCCCl/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;d11;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;s24s27;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁ClN₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8944
Area:	637.178
Solvation:	-5.03508
Coulombic:	-30.2419

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	428.933
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.26
LogP (Chemaxon):	4.38

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