N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

C20H29N3O2S — CID 78150037

IUPACN-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=CC(CNS(C)(=O)=O)C(C(C)C)CC1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C20H29N3O2S/c1-13(2)17-10-15(14(3)9-16(17)12-21-26(4,24)25)11-20-22-18-7-5-6-8-19(18)23-20/h5-9,13,15-17,21H,10-12H2,1-4H3,(H,22,23)
InChIKeyVBLQAYFYJLLXRC-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.51
Rot. Bonds6

About N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (PubChem CID 78150037) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
PubChem CID78150037
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=CC(CNS(C)(=O)=O)C(C(C)C)CC1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C20H29N3O2S/c1-13(2)17-10-15(14(3)9-16(17)12-21-26(4,24)25)11-20-22-18-7-5-6-8-19(18)23-20/h5-9,13,15-17,21H,10-12H2,1-4H3,(H,22,23)
InChIKeyVBLQAYFYJLLXRC-UHFFFAOYSA-N
XLogP3.51
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine
CID 162798741
N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
CID 71693164
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693168
methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150235
methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150227
N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine
CID 75536166
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105
N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 78150061
N-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 71693052
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 78150158
5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 71693206
1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
CID 78150197

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (CID 78150037) is N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is CC1=CC(CNS(C)(=O)=O)C(C(C)C)CC1Cc1nc2ccccc2[nH]1.
What is the InChIKey of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The InChIKey is VBLQAYFYJLLXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-13(2)17-10-15(14(3)9-16(17)12-21-26(4,24)25)11-20-22-18-7-5-6-8-19(18)23-20/h5-9,13,15-17,21H,10-12H2,1-4H3,(H,22,23).
What are the key properties of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide has a molecular weight of 375.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 78150037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).