N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide

C15H12BrClF2N4O3S — CID 164908387

IUPACN-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(C(C)(F)F)c1Br
InChIInChI=1S/C15H12BrClF2N4O3S/c1-15(18,19)12-11(16)13(26-2)22-14(21-12)23-27(24,25)10-6-20-9-5-7(17)3-4-8(9)10/h3-6,20H,1-2H3,(H,21,22,23)
InChIKeyYVEVKOKXSHIREU-UHFFFAOYSA-N
MW481.71 g/mol
LogP4.29
Rot. Bonds5

About N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide

N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide (PubChem CID 164908387) has the molecular formula C15H12BrClF2N4O3S and a molecular weight of 481.71 g/mol. Its IUPAC name is N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
PubChem CID164908387
Molecular FormulaC15H12BrClF2N4O3S
Molecular Weight481.71 g/mol
Exact Mass479.95
IUPAC NameN-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(C(C)(F)F)c1Br
InChIInChI=1S/C15H12BrClF2N4O3S/c1-15(18,19)12-11(16)13(26-2)22-14(21-12)23-27(24,25)10-6-20-9-5-7(17)3-4-8(9)10/h3-6,20H,1-2H3,(H,21,22,23)
InChIKeyYVEVKOKXSHIREU-UHFFFAOYSA-N
XLogP4.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907990
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-N-(4-ethyl-6-methoxy-5-methylpyrimidin-2-yl)-1H-indole-3-sulfonamide
CID 164907841
6-chloro-N-[5-(difluoromethoxymethyl)-4-fluoro-6-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 170682438
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907955
6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164908450
6-chloro-N-[4-methoxy-5-(1,2,3,3-tetrafluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 175471124
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
6-chloro-N-[5-fluoro-6-(2-fluoroethoxy)-2-methoxy-3-pyridinyl]-1H-indole-3-sulfonamide
CID 146278102
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907891
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225635

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide (CID 164908387) is N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(C(C)(F)F)c1Br.
What is the InChIKey of N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide?
The InChIKey is YVEVKOKXSHIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2N4O3S/c1-15(18,19)12-11(16)13(26-2)22-14(21-12)23-27(24,25)10-6-20-9-5-7(17)3-4-8(9)10/h3-6,20H,1-2H3,(H,21,22,23).
What are the key properties of N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide?
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide has a molecular weight of 481.71 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).