1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C19H31F2N3O3S — CID 140884720

IUPAC1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2C(F)CCCC2F)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C19H31F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h12-17,22H,3-11H2,1-2H3
InChIKeyXQONBADOLSFQFC-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.59
Rot. Bonds5

About 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884720) has the molecular formula C19H31F2N3O3S and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884720
Molecular FormulaC19H31F2N3O3S
Molecular Weight419.54 g/mol
Exact Mass419.21
IUPAC Name1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2C(F)CCCC2F)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C19H31F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h12-17,22H,3-11H2,1-2H3
InChIKeyXQONBADOLSFQFC-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884720) is 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(CC2C(F)CCCC2F)C2CCC(S(=O)(=O)NC3(C)CC3)CC21.
What is the InChIKey of 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is XQONBADOLSFQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h12-17,22H,3-11H2,1-2H3.
What are the key properties of 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 419.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).