2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide

C21H25N3O5S — CID 1337443

IUPAC2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-16-10-12-20(13-11-16)30(28,29)23(18-7-3-2-4-8-18)15-21(25)22-17-6-5-9-19(14-17)24(26)27/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,22,25)
InChIKeyCCMLDUCVSHHHDQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.87
Rot. Bonds7

About 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide

2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide (PubChem CID 1337443) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
PubChem CID1337443
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-16-10-12-20(13-11-16)30(28,29)23(18-7-3-2-4-8-18)15-21(25)22-17-6-5-9-19(14-17)24(26)27/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,22,25)
InChIKeyCCMLDUCVSHHHDQ-UHFFFAOYSA-N
XLogP3.87
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-(((4-Methylphenyl)sulfonyl)amino)-3-nitrophenyl)acetamide
CID 3091011
N-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
N-hydroxy-2-[[4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10745748
N-Hydroxy-2-[(4-nitro-benzyl)-(4-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 11757592
2-(4-ethylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 164621917
4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2969582
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-hydroxy-2-[(4-methylphenyl)sulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 44312197
N-Hydroxy-2-[(2-nitro-benzyl)-(toluene-4-sulfonyl)-amino]-propionamide
CID 44312316
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-propionamide
CID 10072874

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide (CID 1337443) is 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1.
What is the InChIKey of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide?
The InChIKey is CCMLDUCVSHHHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-10-12-20(13-11-16)30(28,29)23(18-7-3-2-4-8-18)15-21(25)22-17-6-5-9-19(14-17)24(26)27/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,22,25).
What are the key properties of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide?
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1337443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).