N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide

C18H22N2O5S — CID 134984786

IUPACN-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
SMILESCCC(C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-4-17(20(21)22)18(14-7-9-15(25-3)10-8-14)19-26(23,24)16-11-5-13(2)6-12-16/h5-12,17-19H,4H2,1-3H3
InChIKeyOMSNJQJQKANQKQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.08
Rot. Bonds8

About N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide

N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide (PubChem CID 134984786) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
PubChem CID134984786
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
SMILESCCC(C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-4-17(20(21)22)18(14-7-9-15(25-3)10-8-14)19-26(23,24)16-11-5-13(2)6-12-16/h5-12,17-19H,4H2,1-3H3
InChIKeyOMSNJQJQKANQKQ-UHFFFAOYSA-N
XLogP3.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.08
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-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide (CID 134984786) is N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide is CCC(C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide?
The InChIKey is OMSNJQJQKANQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-4-17(20(21)22)18(14-7-9-15(25-3)10-8-14)19-26(23,24)16-11-5-13(2)6-12-16/h5-12,17-19H,4H2,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide?
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134984786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).