4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide

C27H28N4O3S — CID 40966617

IUPAC4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1C
InChIInChI=1S/C27H28N4O3S/c1-19-4-13-26(16-20(19)2)35(33,34)29-17-22-5-7-24(8-6-22)27(32)30-21(3)23-9-11-25(12-10-23)31-15-14-28-18-31/h4-16,18,21,29H,17H2,1-3H3,(H,30,32)/t21-/m0/s1
InChIKeyJGPPXELOLAELMA-NRFANRHFSA-N
MW488.61 g/mol
LogP4.46
Rot. Bonds8

About 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide

4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide (PubChem CID 40966617) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
PubChem CID40966617
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1C
InChIInChI=1S/C27H28N4O3S/c1-19-4-13-26(16-20(19)2)35(33,34)29-17-22-5-7-24(8-6-22)27(32)30-21(3)23-9-11-25(12-10-23)31-15-14-28-18-31/h4-16,18,21,29H,17H2,1-3H3,(H,30,32)/t21-/m0/s1
InChIKeyJGPPXELOLAELMA-NRFANRHFSA-N
XLogP4.46
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
CID 43003596
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 42093175
methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate
CID 95176031
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 25350523
3-chloro-4-hydroxy-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 31206996
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-imidazol-1-ylbenzamide
CID 31533466
5-bromo-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 40713205
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[3-(dimethylamino)-4-methylphenyl]sulfonyl-4-imidazol-1-ylbenzamide
CID 75398161
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]thiophene-3-carboxamide
CID 27812115
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide (CID 40966617) is 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide is Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1C.
What is the InChIKey of 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide?
The InChIKey is JGPPXELOLAELMA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-4-13-26(16-20(19)2)35(33,34)29-17-22-5-7-24(8-6-22)27(32)30-21(3)23-9-11-25(12-10-23)31-15-14-28-18-31/h4-16,18,21,29H,17H2,1-3H3,(H,30,32)/t21-/m0/s1.
What are the key properties of 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide?
4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 40966617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).