3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C17H25N3O6S — CID 9265727

IUPAC3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-12-5-3-4-6-14(12)19-17(21)9-10-18-27(24,25)13-7-8-16(26-2)15(11-13)20(22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,19,21)/t12-,14+/m0/s1
InChIKeySJONSQPCNAMNIG-GXTWGEPZSA-N
MW399.47 g/mol
LogP1.97
Rot. Bonds8

About 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 9265727) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID9265727
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-12-5-3-4-6-14(12)19-17(21)9-10-18-27(24,25)13-7-8-16(26-2)15(11-13)20(22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,19,21)/t12-,14+/m0/s1
InChIKeySJONSQPCNAMNIG-GXTWGEPZSA-N
XLogP1.97
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanamide
CID 9165497
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 15992422
3-[(4-bromophenyl)sulfonylamino]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9403540
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 9294843
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 18159331
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 11919981
N-(2-methylcyclohexyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275051
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 25349723
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
N-cyclohexyl-3-[(3,4-diethoxyphenyl)sulfonylamino]propanamide
CID 55913304
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 9265727) is 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is COc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is SJONSQPCNAMNIG-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-12-5-3-4-6-14(12)19-17(21)9-10-18-27(24,25)13-7-8-16(26-2)15(11-13)20(22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,19,21)/t12-,14+/m0/s1.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 399.47 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 9265727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).