4-(chloromethylsulfonyl)-2-nitroaniline

C7H7ClN2O4S — CID 13193530

IUPAC4-(chloromethylsulfonyl)-2-nitroaniline
SMILESNc1ccc(S(=O)(=O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O4S/c8-4-15(13,14)5-1-2-6(9)7(3-5)10(11)12/h1-3H,4,9H2
InChIKeyOSPOBDDKVQGKBD-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.15
Rot. Bonds3

About 4-(chloromethylsulfonyl)-2-nitroaniline

4-(chloromethylsulfonyl)-2-nitroaniline (PubChem CID 13193530) has the molecular formula C7H7ClN2O4S and a molecular weight of 250.66 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)-2-nitroaniline
PubChem CID13193530
Molecular FormulaC7H7ClN2O4S
Molecular Weight250.66 g/mol
Exact Mass249.98
IUPAC Name4-(chloromethylsulfonyl)-2-nitroaniline
SMILESNc1ccc(S(=O)(=O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O4S/c8-4-15(13,14)5-1-2-6(9)7(3-5)10(11)12/h1-3H,4,9H2
InChIKeyOSPOBDDKVQGKBD-UHFFFAOYSA-N
XLogP1.15
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(chloromethylsulfonyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
4-butylsulfonyl-2-nitroaniline
CID 135078250
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
CID 71395264
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
4-chloro-2-nitroaniline
CID 6979
2,4-dinitroaniline;sulfuric acid
CID 174852217
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
[(4-amino-3-nitrophenyl)sulfonylamino]azaniumylideneazanide
CID 57276370
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)-2-nitroaniline?
The IUPAC name of 4-(chloromethylsulfonyl)-2-nitroaniline (CID 13193530) is 4-(chloromethylsulfonyl)-2-nitroaniline.
What is the SMILES notation for 4-(chloromethylsulfonyl)-2-nitroaniline?
The canonical SMILES for 4-(chloromethylsulfonyl)-2-nitroaniline is Nc1ccc(S(=O)(=O)CCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethylsulfonyl)-2-nitroaniline?
The InChIKey is OSPOBDDKVQGKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4S/c8-4-15(13,14)5-1-2-6(9)7(3-5)10(11)12/h1-3H,4,9H2.
What are the key properties of 4-(chloromethylsulfonyl)-2-nitroaniline?
4-(chloromethylsulfonyl)-2-nitroaniline has a molecular weight of 250.66 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 13193530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).