4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H34ClN3O3S — CID 67117642

IUPAC4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)NCCN2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-2-28(24-8-4-3-5-9-24)33(37(35,36)27-16-14-26(30)15-17-27)22-23-10-12-25(13-11-23)29(34)31-18-21-32-19-6-7-20-32/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,31,34)
InChIKeySLFOICRKRUQKDT-UHFFFAOYSA-N
MW540.13 g/mol
LogP5.51
Rot. Bonds11

About 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 67117642) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID67117642
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)NCCN2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-2-28(24-8-4-3-5-9-24)33(37(35,36)27-16-14-26(30)15-17-27)22-23-10-12-25(13-11-23)29(34)31-18-21-32-19-6-7-20-32/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,31,34)
InChIKeySLFOICRKRUQKDT-UHFFFAOYSA-N
XLogP5.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
4-[benzyl(propan-2-yl)sulfamoyl]-N-propylbenzamide
CID 109057880
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
CID 4113996
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(diethylsulfamoyl)benzamide
CID 29195584
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
CID 77244914
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 121029023
methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43947117

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 67117642) is 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCC(c1ccccc1)N(Cc1ccc(C(=O)NCCN2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is SLFOICRKRUQKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-2-28(24-8-4-3-5-9-24)33(37(35,36)27-16-14-26(30)15-17-27)22-23-10-12-25(13-11-23)29(34)31-18-21-32-19-6-7-20-32/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,31,34).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 540.13 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 67117642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).