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

C16H27N3O3S — CID 140884661

IUPAC1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C16H27N3O3S/c1-16(7-8-16)17-23(21,22)12-5-6-13-14(9-12)18(2)15(20)19(13)10-11-3-4-11/h11-14,17H,3-10H2,1-2H3
InChIKeyFPZZAAVVVWVYMY-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.53
Rot. Bonds5

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

1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884661) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884661
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C16H27N3O3S/c1-16(7-8-16)17-23(21,22)12-5-6-13-14(9-12)18(2)15(20)19(13)10-11-3-4-11/h11-14,17H,3-10H2,1-2H3
InChIKeyFPZZAAVVVWVYMY-UHFFFAOYSA-N
XLogP1.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884661) is 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(CC2CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is FPZZAAVVVWVYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-16(7-8-16)17-23(21,22)12-5-6-13-14(9-12)18(2)15(20)19(13)10-11-3-4-11/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).