4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide

C28H33ClN2O6S2 — CID 1176420

IUPAC4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CCN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC
InChIInChI=1S/C28H33ClN2O6S2/c1-36-27-16-11-21(19-28(27)37-2)17-18-31(20-22-7-3-6-10-26(22)29)39(34,35)25-14-12-24(13-15-25)38(32,33)30-23-8-4-5-9-23/h3,6-7,10-16,19,23,30H,4-5,8-9,17-18,20H2,1-2H3
InChIKeyISRDEBKXQVGTPG-UHFFFAOYSA-N
MW593.17 g/mol
LogP5.01
Rot. Bonds12

About 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide

4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide (PubChem CID 1176420) has the molecular formula C28H33ClN2O6S2 and a molecular weight of 593.17 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
PubChem CID1176420
Molecular FormulaC28H33ClN2O6S2
Molecular Weight593.17 g/mol
Exact Mass592.15
IUPAC Name4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CCN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC
InChIInChI=1S/C28H33ClN2O6S2/c1-36-27-16-11-21(19-28(27)37-2)17-18-31(20-22-7-3-6-10-26(22)29)39(34,35)25-14-12-24(13-15-25)38(32,33)30-23-8-4-5-9-23/h3,6-7,10-16,19,23,30H,4-5,8-9,17-18,20H2,1-2H3
InChIKeyISRDEBKXQVGTPG-UHFFFAOYSA-N
XLogP5.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4239320
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544586
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2460404
4-N-[[4-[[2-[[4-[[3-[[benzyl-[4-[benzyl(methyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-fluorophenyl]methoxy]-3-methoxyphenyl]methyl-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]sulfonylamino]cyclohexyl]methyl]phenyl]methyl]-4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentylbenzene-1,4-disulfonamide
CID 135230165
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573
(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594011
2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177166
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 45374682
1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1176404
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126010484
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087416
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide (CID 1176420) is 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide is COc1ccc(CCN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The InChIKey is ISRDEBKXQVGTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O6S2/c1-36-27-16-11-21(19-28(27)37-2)17-18-31(20-22-7-3-6-10-26(22)29)39(34,35)25-14-12-24(13-15-25)38(32,33)30-23-8-4-5-9-23/h3,6-7,10-16,19,23,30H,4-5,8-9,17-18,20H2,1-2H3.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide has a molecular weight of 593.17 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1176420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).