4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide

C29H33ClN2O4S — CID 66978858

IUPAC4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33ClN2O4S/c30-27-12-14-28(15-13-27)37(34,35)32(18-4-7-23-5-2-1-3-6-23)22-25-8-10-26(11-9-25)29(33)31-21-24-16-19-36-20-17-24/h1-3,5-6,8-15,24H,4,7,16-22H2,(H,31,33)
InChIKeyZGLIWOHMPKCLRI-UHFFFAOYSA-N
MW541.11 g/mol
LogP5.32
Rot. Bonds11

About 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide

4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide (PubChem CID 66978858) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
PubChem CID66978858
Molecular FormulaC29H33ClN2O4S
Molecular Weight541.11 g/mol
Exact Mass540.18
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33ClN2O4S/c30-27-12-14-28(15-13-27)37(34,35)32(18-4-7-23-5-2-1-3-6-23)22-25-8-10-26(11-9-25)29(33)31-21-24-16-19-36-20-17-24/h1-3,5-6,8-15,24H,4,7,16-22H2,(H,31,33)
InChIKeyZGLIWOHMPKCLRI-UHFFFAOYSA-N
XLogP5.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
CID 58128877
N-(4-chlorophenyl)sulfonyl-N-[[4-(cyclopropylmethylcarbamoyl)phenyl]methyl]pyridine-2-carboxamide
CID 66930367
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 4964811
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
N-benzyl-N-[3-(3,5-dichlorophenyl)propyl]benzenesulfonamide
CID 57088332
4-(oxan-4-ylmethylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 72889045
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1327879
4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 66978830

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide (CID 66978858) is 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is ZGLIWOHMPKCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4S/c30-27-12-14-28(15-13-27)37(34,35)32(18-4-7-23-5-2-1-3-6-23)22-25-8-10-26(11-9-25)29(33)31-21-24-16-19-36-20-17-24/h1-3,5-6,8-15,24H,4,7,16-22H2,(H,31,33).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide?
4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 541.11 g/mol, XLogP of 5.32, 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-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 66978858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).