(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate

C16H16ClNO4S — CID 18152362

IUPAC(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-8-9-13(17)15(10-11)22-16(19)12-6-4-5-7-14(12)18(2)23(3,20)21/h4-10H,1-3H3
InChIKeyVXTJTMPTTYGTNY-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.26
Rot. Bonds4

About (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate

(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 18152362) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
PubChem CID18152362
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-8-9-13(17)15(10-11)22-16(19)12-6-4-5-7-14(12)18(2)23(3,20)21/h4-10H,1-3H3
InChIKeyVXTJTMPTTYGTNY-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
CID 18152012
N-(2,5-dimethylphenyl)-2-[methyl(methylsulfonyl)amino]benzamide
CID 18144899
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 26199574
N-[1-(2,5-dimethylphenyl)ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 51336180
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
CID 91697466
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
N-(2-benzoylphenyl)-N-methylmethanesulfonamide
CID 11130003
2-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzamide
CID 51335107
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 18145478
N-(2-chlorophenyl)-2-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 47001301
[2-(4-ethylanilino)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 18145462

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate (CID 18152362) is (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate is Cc1ccc(Cl)c(OC(=O)c2ccccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is VXTJTMPTTYGTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-11-8-9-13(17)15(10-11)22-16(19)12-6-4-5-7-14(12)18(2)23(3,20)21/h4-10H,1-3H3.
What are the key properties of (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 353.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 18152362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).