1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C24H26BrFN2O4S — CID 58324154

IUPAC1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCS(C)(=O)=O)c1F
InChIInChI=1S/C24H26BrFN2O4S/c1-15-9-18(25)6-5-17(15)10-20-19(22(29)13-32-12-16-3-4-16)11-21-24(23(20)26)27-14-28(21)7-8-33(2,30)31/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1-2H3
InChIKeyOSRSRCMUPVJKPX-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.49
Rot. Bonds10

About 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324154) has the molecular formula C24H26BrFN2O4S and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324154
Molecular FormulaC24H26BrFN2O4S
Molecular Weight537.45 g/mol
Exact Mass536.08
IUPAC Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCS(C)(=O)=O)c1F
InChIInChI=1S/C24H26BrFN2O4S/c1-15-9-18(25)6-5-17(15)10-20-19(22(29)13-32-12-16-3-4-16)11-21-24(23(20)26)27-14-28(21)7-8-33(2,30)31/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1-2H3
InChIKeyOSRSRCMUPVJKPX-UHFFFAOYSA-N
XLogP4.49
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324154) is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCS(C)(=O)=O)c1F.
What is the InChIKey of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is OSRSRCMUPVJKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O4S/c1-15-9-18(25)6-5-17(15)10-20-19(22(29)13-32-12-16-3-4-16)11-21-24(23(20)26)27-14-28(21)7-8-33(2,30)31/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1-2H3.
What are the key properties of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 537.45 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).