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

C16H29N3O3S — CID 140884701

IUPAC3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC(C)CN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H29N3O3S/c1-11(2)10-19-13-6-5-12(9-14(13)18(4)15(19)20)23(21,22)17-16(3)7-8-16/h11-14,17H,5-10H2,1-4H3
InChIKeyMWYJGKPPIBRHLT-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.77
Rot. Bonds5

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

3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884701) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884701
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC(C)CN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H29N3O3S/c1-11(2)10-19-13-6-5-12(9-14(13)18(4)15(19)20)23(21,22)17-16(3)7-8-16/h11-14,17H,5-10H2,1-4H3
InChIKeyMWYJGKPPIBRHLT-UHFFFAOYSA-N
XLogP1.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,6-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884720
1-[(3-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884776
1-[(3,5-difluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884817
1-[2-(dimethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884822
6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884824
1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884834
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884851
1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide
CID 140884856
1-[(2-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884860
1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884661
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884663
3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884701) is 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC(C)CN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is MWYJGKPPIBRHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-11(2)10-19-13-6-5-12(9-14(13)18(4)15(19)20)23(21,22)17-16(3)7-8-16/h11-14,17H,5-10H2,1-4H3.
What are the key properties of 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 343.49 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).