2-chloro-5-methyl-3-nitrobenzenesulfonamide

C7H7ClN2O4S — CID 63839177

IUPAC2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C7H7ClN2O4S/c1-4-2-5(10(11)12)7(8)6(3-4)15(9,13)14/h2-3H,1H3,(H2,9,13,14)
InChIKeyPQMDQFNDBAAYBJ-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.20
Rot. Bonds2

About 2-chloro-5-methyl-3-nitrobenzenesulfonamide

2-chloro-5-methyl-3-nitrobenzenesulfonamide (PubChem CID 63839177) has the molecular formula C7H7ClN2O4S and a molecular weight of 250.66 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-methyl-3-nitrobenzenesulfonamide
PubChem CID63839177
Molecular FormulaC7H7ClN2O4S
Molecular Weight250.66 g/mol
Exact Mass249.98
IUPAC Name2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C7H7ClN2O4S/c1-4-2-5(10(11)12)7(8)6(3-4)15(9,13)14/h2-3H,1H3,(H2,9,13,14)
InChIKeyPQMDQFNDBAAYBJ-UHFFFAOYSA-N
XLogP1.20
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.20
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

methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
2-(2-chloro-5-methyl-3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712841
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-5-methyl-3-nitrobenzenesulfonamide (CID 63839177) is 2-chloro-5-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-5-methyl-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PQMDQFNDBAAYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4S/c1-4-2-5(10(11)12)7(8)6(3-4)15(9,13)14/h2-3H,1H3,(H2,9,13,14).
What are the key properties of 2-chloro-5-methyl-3-nitrobenzenesulfonamide?
2-chloro-5-methyl-3-nitrobenzenesulfonamide has a molecular weight of 250.66 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).