1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide

C17H16BrClN4O3S — CID 175471319

IUPAC1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)cc32)nc(CC2CC2)c1Br
InChIInChI=1S/C17H16BrClN4O3S/c1-26-16-15(18)12(6-9-2-3-9)21-17(22-16)23-8-14(27(20,24)25)11-5-4-10(19)7-13(11)23/h4-5,7-9H,2-3,6H2,1H3,(H2,20,24,25)
InChIKeySLKNNVGCUAYWQE-UHFFFAOYSA-N
MW471.76 g/mol
LogP3.44
Rot. Bonds5

About 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide

1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide (PubChem CID 175471319) has the molecular formula C17H16BrClN4O3S and a molecular weight of 471.76 g/mol. Its IUPAC name is 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide.

Molecular Properties

Compound Name1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide
PubChem CID175471319
Molecular FormulaC17H16BrClN4O3S
Molecular Weight471.76 g/mol
Exact Mass469.98
IUPAC Name1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)cc32)nc(CC2CC2)c1Br
InChIInChI=1S/C17H16BrClN4O3S/c1-26-16-15(18)12(6-9-2-3-9)21-17(22-16)23-8-14(27(20,24)25)11-5-4-10(19)7-13(11)23/h4-5,7-9H,2-3,6H2,1H3,(H2,20,24,25)
InChIKeySLKNNVGCUAYWQE-UHFFFAOYSA-N
XLogP3.44
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-bromo-4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide
CID 175471127
6-chloro-1-[4-cyclopropyl-5-(2,2-difluoroethyl)-6-methoxypyrimidin-2-yl]indole-3-sulfonamide
CID 175471120
6-chloro-1-[5-(3,3-difluoropropyl)-4,6-dimethoxypyrimidin-2-yl]indole-3-sulfonamide
CID 175471323
6-chloro-1-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]indole-3-sulfonamide
CID 175471157
6-chloro-1-(4-chloro-5-methoxypyrimidin-2-yl)indole-3-sulfonamide
CID 175471384
6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide
CID 175471099
1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole
CID 175788822
6-chloro-1-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(1,2-oxazol-4-yl)indole-3-sulfonamide
CID 177249907
2-bromo-4-chlorobenzenesulfonamide
CID 79018093
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
CID 164908387
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709705
7-chloro-1-methyl-2-oxoquinoline-4-sulfonyl chloride
CID 170733582

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide?
The IUPAC name of 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide (CID 175471319) is 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide.
What is the SMILES notation for 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide?
The canonical SMILES for 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide is COc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)cc32)nc(CC2CC2)c1Br.
What is the InChIKey of 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide?
The InChIKey is SLKNNVGCUAYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O3S/c1-26-16-15(18)12(6-9-2-3-9)21-17(22-16)23-8-14(27(20,24)25)11-5-4-10(19)7-13(11)23/h4-5,7-9H,2-3,6H2,1H3,(H2,20,24,25).
What are the key properties of 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide?
1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide has a molecular weight of 471.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(cyclopropylmethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole-3-sulfonamide is sourced from PubChem (CID 175471319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).