3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid

C12H15BrN2O5S — CID 63113661

IUPAC3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O5S/c1-21(19,20)7-3-6-14-12(18)15-10-8(11(16)17)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyTTWPIMQMBCPMEQ-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.70
Rot. Bonds6

About 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid

3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid (PubChem CID 63113661) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
PubChem CID63113661
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
SMILESCS(=O)(=O)CCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O5S/c1-21(19,20)7-3-6-14-12(18)15-10-8(11(16)17)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyTTWPIMQMBCPMEQ-UHFFFAOYSA-N
XLogP1.70
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943535
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 63113715

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid (CID 63113661) is 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid is CS(=O)(=O)CCCNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid?
The InChIKey is TTWPIMQMBCPMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-21(19,20)7-3-6-14-12(18)15-10-8(11(16)17)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid?
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid has a molecular weight of 379.23 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63113661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).