1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea

C19H14BrCl2N5O6S2 — CID 42630115

IUPAC1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea
SMILESO=C(Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)n1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H14BrCl2N5O6S2/c20-11-7-16(24-18(28)26-34(30,31)14-5-1-3-12(21)9-14)23-17(8-11)25-19(29)27-35(32,33)15-6-2-4-13(22)10-15/h1-10H,(H4,23,24,25,26,27,28,29)
InChIKeyONMKERRJOVLZME-UHFFFAOYSA-N
MW623.29 g/mol
LogP4.17
Rot. Bonds6

About 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea

1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea (PubChem CID 42630115) has the molecular formula C19H14BrCl2N5O6S2 and a molecular weight of 623.29 g/mol. Its IUPAC name is 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea
PubChem CID42630115
Molecular FormulaC19H14BrCl2N5O6S2
Molecular Weight623.29 g/mol
Exact Mass620.89
IUPAC Name1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea
SMILESO=C(Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)n1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H14BrCl2N5O6S2/c20-11-7-16(24-18(28)26-34(30,31)14-5-1-3-12(21)9-14)23-17(8-11)25-19(29)27-35(32,33)15-6-2-4-13(22)10-15/h1-10H,(H4,23,24,25,26,27,28,29)
InChIKeyONMKERRJOVLZME-UHFFFAOYSA-N
XLogP4.17
TPSA163.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.29
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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1-(3-chlorophenyl)sulfonyl-3-(4-ethoxy-6-phenyl-1,3,5-triazin-2-yl)urea
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N-(5-bromo-2-hydroxyphenyl)-3-chlorobenzenesulfonamide
CID 79822200
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CID 12924057

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea?
The IUPAC name of 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea (CID 42630115) is 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea.
What is the SMILES notation for 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea?
The canonical SMILES for 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea is O=C(Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)n1)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea?
The InChIKey is ONMKERRJOVLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2N5O6S2/c20-11-7-16(24-18(28)26-34(30,31)14-5-1-3-12(21)9-14)23-17(8-11)25-19(29)27-35(32,33)15-6-2-4-13(22)10-15/h1-10H,(H4,23,24,25,26,27,28,29).
What are the key properties of 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea?
1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea has a molecular weight of 623.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea is sourced from PubChem (CID 42630115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).