(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate

C14H12BrNO4S — CID 40604633

IUPAC(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccccc2C(N)=O)ccc1Br
InChIInChI=1S/C14H12BrNO4S/c1-9-8-10(6-7-12(9)15)21(18,19)20-13-5-3-2-4-11(13)14(16)17/h2-8H,1H3,(H2,16,17)
InChIKeyJVWQPHFYQDNHCQ-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.62
Rot. Bonds4

About (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate

(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate (PubChem CID 40604633) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
PubChem CID40604633
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccccc2C(N)=O)ccc1Br
InChIInChI=1S/C14H12BrNO4S/c1-9-8-10(6-7-12(9)15)21(18,19)20-13-5-3-2-4-11(13)14(16)17/h2-8H,1H3,(H2,16,17)
InChIKeyJVWQPHFYQDNHCQ-UHFFFAOYSA-N
XLogP2.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.62
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) 5-chloro-2-methylbenzenesulfonate
CID 34031546
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate
CID 8933235
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
3-[2-[(4-bromo-3-methylphenyl)sulfonylamino]phenoxy]propanamide
CID 55768562
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
CID 32937499
5-[(4-bromo-3-methylphenyl)sulfonylamino]-2-chlorobenzamide
CID 35546879
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate (CID 40604633) is (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)Oc2ccccc2C(N)=O)ccc1Br.
What is the InChIKey of (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate?
The InChIKey is JVWQPHFYQDNHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-8-10(6-7-12(9)15)21(18,19)20-13-5-3-2-4-11(13)14(16)17/h2-8H,1H3,(H2,16,17).
What are the key properties of (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate?
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate has a molecular weight of 370.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate is sourced from PubChem (CID 40604633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).