2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide

C30H29ClN2O3S — CID 99644429

IUPAC2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H29ClN2O3S/c1-3-28(24-9-5-4-6-10-24)32-30(34)27-11-7-8-12-29(27)33(21-23-15-17-25(31)18-16-23)37(35,36)26-19-13-22(2)14-20-26/h4-20,28H,3,21H2,1-2H3,(H,32,34)/t28-/m0/s1
InChIKeyZMHBYQUSVKHDNK-NDEPHWFRSA-N
MW533.09 g/mol
LogP6.93
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide (PubChem CID 99644429) has the molecular formula C30H29ClN2O3S and a molecular weight of 533.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
PubChem CID99644429
Molecular FormulaC30H29ClN2O3S
Molecular Weight533.09 g/mol
Exact Mass532.16
IUPAC Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H29ClN2O3S/c1-3-28(24-9-5-4-6-10-24)32-30(34)27-11-7-8-12-29(27)33(21-23-15-17-25(31)18-16-23)37(35,36)26-19-13-22(2)14-20-26/h4-20,28H,3,21H2,1-2H3,(H,32,34)/t28-/m0/s1
InChIKeyZMHBYQUSVKHDNK-NDEPHWFRSA-N
XLogP6.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.09
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43876590
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94864403
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(1-phenylpropyl)benzamide
CID 43876399
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99939670
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 99644759
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 92674839
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4296623
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
CID 124544509

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide (CID 99644429) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide is CC[C@H](NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide?
The InChIKey is ZMHBYQUSVKHDNK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29ClN2O3S/c1-3-28(24-9-5-4-6-10-24)32-30(34)27-11-7-8-12-29(27)33(21-23-15-17-25(31)18-16-23)37(35,36)26-19-13-22(2)14-20-26/h4-20,28H,3,21H2,1-2H3,(H,32,34)/t28-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide?
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide has a molecular weight of 533.09 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide is sourced from PubChem (CID 99644429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).