1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea

C13H12BrN3O3S — CID 162665591

IUPAC1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ncccc2Br)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-9-4-6-10(7-5-9)21(19,20)17-13(18)16-12-11(14)3-2-8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyVFABZLRDKJJMIB-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea

1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 162665591) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea
PubChem CID162665591
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ncccc2Br)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-9-4-6-10(7-5-9)21(19,20)17-13(18)16-12-11(14)3-2-8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyVFABZLRDKJJMIB-UHFFFAOYSA-N
XLogP2.66
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea (CID 162665591) is 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ncccc2Br)cc1.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is VFABZLRDKJJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-9-4-6-10(7-5-9)21(19,20)17-13(18)16-12-11(14)3-2-8-15-12/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea?
1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 370.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 162665591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).