3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide

C13H12Cl2N4O6S — CID 161191303

IUPAC3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C7H7ClN2O4S.C6H5ClN2O2/c1-15(13,14)9-5-2-3-7(10(11)12)6(8)4-5;7-5-3-4(8)1-2-6(5)9(10)11/h2-4,9H,1H3;1-3H,8H2
InChIKeyUTTJXYWNXYXZJI-UHFFFAOYSA-N
MW423.23 g/mol
LogP3.45
Rot. Bonds4

About 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide

3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide (PubChem CID 161191303) has the molecular formula C13H12Cl2N4O6S and a molecular weight of 423.23 g/mol. Its IUPAC name is 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound Name3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
PubChem CID161191303
Molecular FormulaC13H12Cl2N4O6S
Molecular Weight423.23 g/mol
Exact Mass421.99
IUPAC Name3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C7H7ClN2O4S.C6H5ClN2O2/c1-15(13,14)9-5-2-3-7(10(11)12)6(8)4-5;7-5-3-4(8)1-2-6(5)9(10)11/h2-4,9H,1H3;1-3H,8H2
InChIKeyUTTJXYWNXYXZJI-UHFFFAOYSA-N
XLogP3.45
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-(3-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 82865494
2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid
CID 82861521
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
1-N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 82865317
N-(3-chloro-4-cyclopropylphenyl)methanesulfonamide
CID 174269520
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
N-(4-chloro-3-nitrophenyl)propane-2-sulfonamide
CID 62999282
N-(3-chloro-4-nitrophenyl)oxetan-3-amine
CID 82864147
2-amino-N-(3-chloro-4-nitrophenyl)-5-methylbenzamide
CID 82865772
ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium
CID 67101710

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide?
The IUPAC name of 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide (CID 161191303) is 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide?
The canonical SMILES for 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide is CS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide?
The InChIKey is UTTJXYWNXYXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4S.C6H5ClN2O2/c1-15(13,14)9-5-2-3-7(10(11)12)6(8)4-5;7-5-3-4(8)1-2-6(5)9(10)11/h2-4,9H,1H3;1-3H,8H2.
What are the key properties of 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide?
3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide has a molecular weight of 423.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 161191303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).