N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

C15H13ClN2O5S — CID 33010320

IUPACN-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN2O5S/c1-9-14(16)7-13(8-15(9)18(20)21)24(22,23)17-12-5-3-4-11(6-12)10(2)19/h3-8,17H,1-2H3
InChIKeyCODAFDYVHDLFFM-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.56
Rot. Bonds5

About N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 33010320) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID33010320
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC NameN-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN2O5S/c1-9-14(16)7-13(8-15(9)18(20)21)24(22,23)17-12-5-3-4-11(6-12)10(2)19/h3-8,17H,1-2H3
InChIKeyCODAFDYVHDLFFM-UHFFFAOYSA-N
XLogP3.56
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.56
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-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 38892727
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (CID 33010320) is N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is CODAFDYVHDLFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c1-9-14(16)7-13(8-15(9)18(20)21)24(22,23)17-12-5-3-4-11(6-12)10(2)19/h3-8,17H,1-2H3.
What are the key properties of N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 368.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 33010320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).