(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate

C14H12ClNO4S — CID 34031546

IUPAC(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C14H12ClNO4S/c1-9-6-7-10(15)8-13(9)21(18,19)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H2,16,17)
InChIKeyRQFBJMBLALHNLT-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.52
Rot. Bonds4

About (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate

(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate (PubChem CID 34031546) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
PubChem CID34031546
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C14H12ClNO4S/c1-9-6-7-10(15)8-13(9)21(18,19)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H2,16,17)
InChIKeyRQFBJMBLALHNLT-UHFFFAOYSA-N
XLogP2.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938264
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
CID 32937499
(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
CID 21493537
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
2-(2-amino-5-chlorophenoxy)benzamide
CID 113315871
2-[2-(5-chloro-2-methylanilino)ethylsulfonyl]benzamide
CID 175806473
2-[(2-methylpropan-2-yl)oxy]benzamide
CID 23204949
[(5-chloro-2-methylphenyl)sulfonylamino]thiourea
CID 65214426
4-chloro-2-methoxybenzamide
CID 19741766

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate (CID 34031546) is (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate is Cc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1C(N)=O.
What is the InChIKey of (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate?
The InChIKey is RQFBJMBLALHNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-9-6-7-10(15)8-13(9)21(18,19)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H2,16,17).
What are the key properties of (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate?
(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate has a molecular weight of 325.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate is sourced from PubChem (CID 34031546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).