2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide

C17H20N2O4S — CID 43029553

IUPAC2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-14(15-7-5-4-6-8-15)12-18-24(22,23)17-11-16(19(20)21)10-9-13(17)2/h4-11,14,18H,3,12H2,1-2H3
InChIKeyKKNCHCJUUKOTGS-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide

2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide (PubChem CID 43029553) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
PubChem CID43029553
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-14(15-7-5-4-6-8-15)12-18-24(22,23)17-11-16(19(20)21)10-9-13(17)2/h4-11,14,18H,3,12H2,1-2H3
InChIKeyKKNCHCJUUKOTGS-UHFFFAOYSA-N
XLogP3.38
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.38
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

2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide (CID 43029553) is 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide is CCC(CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1.
What is the InChIKey of 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide?
The InChIKey is KKNCHCJUUKOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-14(15-7-5-4-6-8-15)12-18-24(22,23)17-11-16(19(20)21)10-9-13(17)2/h4-11,14,18H,3,12H2,1-2H3.
What are the key properties of 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide?
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide is sourced from PubChem (CID 43029553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).