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

C18H32N4O3S — CID 140884666

IUPAC3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CCCNC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C18H32N4O3S/c1-18(7-8-18)20-26(24,25)14-5-6-15-16(10-14)21(2)17(23)22(15)12-13-4-3-9-19-11-13/h13-16,19-20H,3-12H2,1-2H3
InChIKeyRKCNBNXBWOROGA-UHFFFAOYSA-N
MW384.55 g/mol
LogP1.12
Rot. Bonds5

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

3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884666) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884666
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Name3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CCCNC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C18H32N4O3S/c1-18(7-8-18)20-26(24,25)14-5-6-15-16(10-14)21(2)17(23)22(15)12-13-4-3-9-19-11-13/h13-16,19-20H,3-12H2,1-2H3
InChIKeyRKCNBNXBWOROGA-UHFFFAOYSA-N
XLogP1.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884666) is 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(CC2CCCNC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21.
What is the InChIKey of 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is RKCNBNXBWOROGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-18(7-8-18)20-26(24,25)14-5-6-15-16(10-14)21(2)17(23)22(15)12-13-4-3-9-19-11-13/h13-16,19-20H,3-12H2,1-2H3.
What are the key properties of 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 384.55 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylcyclopropyl)-2-oxo-1-(piperidin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).