N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide

C16H14N2O5S — CID 110604241

IUPACN-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C1CC1
InChIInChI=1S/C16H14N2O5S/c19-16(11-4-5-11)12-6-8-13(9-7-12)17-24(22,23)15-3-1-2-14(10-15)18(20)21/h1-3,6-11,17H,4-5H2
InChIKeyPJFSUVOSMCPGEZ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.99
Rot. Bonds6

About N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide

N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 110604241) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID110604241
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C1CC1
InChIInChI=1S/C16H14N2O5S/c19-16(11-4-5-11)12-6-8-13(9-7-12)17-24(22,23)15-3-1-2-14(10-15)18(20)21/h1-3,6-11,17H,4-5H2
InChIKeyPJFSUVOSMCPGEZ-UHFFFAOYSA-N
XLogP2.99
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.99
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

4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 41083223
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3662701
4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43016512

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide (CID 110604241) is N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C1CC1.
What is the InChIKey of N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is PJFSUVOSMCPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-16(11-4-5-11)12-6-8-13(9-7-12)17-24(22,23)15-3-1-2-14(10-15)18(20)21/h1-3,6-11,17H,4-5H2.
What are the key properties of N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide?
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 346.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110604241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).