N-(3-nitrophenyl)propane-2-sulfonamide

C9H12N2O4S — CID 62998710

IUPACN-(3-nitrophenyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-7(2)16(14,15)10-8-4-3-5-9(6-8)11(12)13/h3-7,10H,1-2H3
InChIKeyKODQSBWSDILKLY-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.74
Rot. Bonds4

About N-(3-nitrophenyl)propane-2-sulfonamide

N-(3-nitrophenyl)propane-2-sulfonamide (PubChem CID 62998710) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(3-nitrophenyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)propane-2-sulfonamide
PubChem CID62998710
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(3-nitrophenyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-7(2)16(14,15)10-8-4-3-5-9(6-8)11(12)13/h3-7,10H,1-2H3
InChIKeyKODQSBWSDILKLY-UHFFFAOYSA-N
XLogP1.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
CID 13321986
2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
CID 89107790
CID 89107790
1-(dimethylsulfamoylamino)-3-nitrobenzene
CID 721778
N,N-dimethyl-3-(propan-2-ylsulfonylamino)benzenesulfonamide
CID 63000001
1-(3-nitroanilino)propan-2-ol
CID 43500225
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
CID 58015538
CID 58015538
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)propane-2-sulfonamide?
The IUPAC name of N-(3-nitrophenyl)propane-2-sulfonamide (CID 62998710) is N-(3-nitrophenyl)propane-2-sulfonamide.
What is the SMILES notation for N-(3-nitrophenyl)propane-2-sulfonamide?
The canonical SMILES for N-(3-nitrophenyl)propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)propane-2-sulfonamide?
The InChIKey is KODQSBWSDILKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-7(2)16(14,15)10-8-4-3-5-9(6-8)11(12)13/h3-7,10H,1-2H3.
What are the key properties of N-(3-nitrophenyl)propane-2-sulfonamide?
N-(3-nitrophenyl)propane-2-sulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)propane-2-sulfonamide is sourced from PubChem (CID 62998710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).