2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline

C14H13ClN2O4S — CID 9251273

IUPAC2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-12(11(15)7-9)16-13-6-4-10(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyFVCMPIUGMRFPPD-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.70
Rot. Bonds4

About 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline

2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline (PubChem CID 9251273) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
PubChem CID9251273
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-12(11(15)7-9)16-13-6-4-10(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyFVCMPIUGMRFPPD-UHFFFAOYSA-N
XLogP3.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.70
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-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
CID 54903075
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The IUPAC name of 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline (CID 9251273) is 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The canonical SMILES for 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline is Cc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The InChIKey is FVCMPIUGMRFPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-9-3-5-12(11(15)7-9)16-13-6-4-10(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3.
What are the key properties of 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline has a molecular weight of 340.79 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline is sourced from PubChem (CID 9251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).