1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea

C20H15BrClF2N3O3S — CID 118949975

IUPAC1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
SMILESO=C(NCC(c1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H15BrClF2N3O3S/c21-16-4-3-7-25-19(16)15(12-8-13(23)10-14(24)9-12)11-26-20(28)27-31(29,30)18-6-2-1-5-17(18)22/h1-10,15H,11H2,(H2,26,27,28)
InChIKeyDKXVUMGNTDNESR-UHFFFAOYSA-N
MW530.78 g/mol
LogP4.60
Rot. Bonds6

About 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea

1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea (PubChem CID 118949975) has the molecular formula C20H15BrClF2N3O3S and a molecular weight of 530.78 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
PubChem CID118949975
Molecular FormulaC20H15BrClF2N3O3S
Molecular Weight530.78 g/mol
Exact Mass528.97
IUPAC Name1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
SMILESO=C(NCC(c1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H15BrClF2N3O3S/c21-16-4-3-7-25-19(16)15(12-8-13(23)10-14(24)9-12)11-26-20(28)27-31(29,30)18-6-2-1-5-17(18)22/h1-10,15H,11H2,(H2,26,27,28)
InChIKeyDKXVUMGNTDNESR-UHFFFAOYSA-N
XLogP4.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950640
1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950703
5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950634
1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950639
[2-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90280116
tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90375699
N-(3-bromo-5-fluoro-2-pyridinyl)-2-chlorobenzenesulfonamide
CID 110504689
(2S)-3-[(2-chlorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935868
N-(2-chlorophenyl)sulfonyl-1-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
CID 139452892
ethyl 2-[(2-chlorophenyl)sulfonylcarbamoylamino]acetate
CID 134112880
1-(2-chlorophenyl)-3-(2-chlorophenyl)sulfonylurea
CID 744684

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea?
The IUPAC name of 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea (CID 118949975) is 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea.
What is the SMILES notation for 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea?
The canonical SMILES for 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea is O=C(NCC(c1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea?
The InChIKey is DKXVUMGNTDNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClF2N3O3S/c21-16-4-3-7-25-19(16)15(12-8-13(23)10-14(24)9-12)11-26-20(28)27-31(29,30)18-6-2-1-5-17(18)22/h1-10,15H,11H2,(H2,26,27,28).
What are the key properties of 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea?
1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea has a molecular weight of 530.78 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea is sourced from PubChem (CID 118949975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).