3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

C20H17BrN4O5S — CID 24980493

IUPAC3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cncc(Br)c3)c2)cc1
InChIInChI=1S/C20H17BrN4O5S/c1-30-17-7-5-16(6-8-17)25-31(28,29)18-4-2-3-13(10-18)19(26)23-24-20(27)14-9-15(21)12-22-11-14/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyUVWDXTDOVFCQOD-UHFFFAOYSA-N
MW505.35 g/mol
LogP2.73
Rot. Bonds6

About 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 24980493) has the molecular formula C20H17BrN4O5S and a molecular weight of 505.35 g/mol. Its IUPAC name is 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID24980493
Molecular FormulaC20H17BrN4O5S
Molecular Weight505.35 g/mol
Exact Mass504.01
IUPAC Name3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cncc(Br)c3)c2)cc1
InChIInChI=1S/C20H17BrN4O5S/c1-30-17-7-5-16(6-8-17)25-31(28,29)18-4-2-3-13(10-18)19(26)23-24-20(27)14-9-15(21)12-22-11-14/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyUVWDXTDOVFCQOD-UHFFFAOYSA-N
XLogP2.73
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 24980493) is 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cncc(Br)c3)c2)cc1.
What is the InChIKey of 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is UVWDXTDOVFCQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O5S/c1-30-17-7-5-16(6-8-17)25-31(28,29)18-4-2-3-13(10-18)19(26)23-24-20(27)14-9-15(21)12-22-11-14/h2-12,25H,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 505.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromopyridine-3-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24980493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).