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

C16H27N3O3S2 — CID 140884756

IUPAC1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2CCSC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H27N3O3S2/c1-16(6-7-16)17-24(21,22)12-3-4-13-14(9-12)19(15(20)18(13)2)11-5-8-23-10-11/h11-14,17H,3-10H2,1-2H3
InChIKeyJCACVPRFOYZRPJ-UHFFFAOYSA-N
MW373.54 g/mol
LogP1.62
Rot. Bonds4

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

1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884756) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884756
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2CCSC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H27N3O3S2/c1-16(6-7-16)17-24(21,22)12-3-4-13-14(9-12)19(15(20)18(13)2)11-5-8-23-10-11/h11-14,17H,3-10H2,1-2H3
InChIKeyJCACVPRFOYZRPJ-UHFFFAOYSA-N
XLogP1.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylcyclopropyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884785
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884701
1-methyl-3-(2-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884810
1-[(2-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884860
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835579
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884723
1-[3-(dimethylamino)propyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884786
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835528
3-methyl-1-[(2-methylcyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835914

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884756) is 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(C2CCSC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is JCACVPRFOYZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-16(6-7-16)17-24(21,22)12-3-4-13-14(9-12)19(15(20)18(13)2)11-5-8-23-10-11/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 373.54 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).