5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline

C13H11ClN2O4S — CID 173210014

IUPAC5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-21(19,20)13-8-12(16(17)18)11(7-10(13)14)15-9-5-3-2-4-6-9/h2-8,15H,1H3
InChIKeyMBFDZWBWZSDIEP-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.40
Rot. Bonds4

About 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline

5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline (PubChem CID 173210014) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline.

Molecular Properties

Compound Name5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
PubChem CID173210014
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-21(19,20)13-8-12(16(17)18)11(7-10(13)14)15-9-5-3-2-4-6-9/h2-8,15H,1H3
InChIKeyMBFDZWBWZSDIEP-UHFFFAOYSA-N
XLogP3.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.40
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

4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
CID 150941727
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide
CID 25374489
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
4-anilino-3-nitrobenzoic acid
CID 3824366

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline?
The IUPAC name of 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline (CID 173210014) is 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline.
What is the SMILES notation for 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline?
The canonical SMILES for 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline is CS(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl.
What is the InChIKey of 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline?
The InChIKey is MBFDZWBWZSDIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-21(19,20)13-8-12(16(17)18)11(7-10(13)14)15-9-5-3-2-4-6-9/h2-8,15H,1H3.
What are the key properties of 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline?
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline has a molecular weight of 326.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline is sourced from PubChem (CID 173210014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).