methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C27H33N3O4S — CID 71693176

IUPACmethyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H33N3O4S/c1-17(2)23-13-20(15-26-29-24-11-10-19(27(31)34-4)14-25(24)30-26)18(3)12-21(23)16-28-35(32,33)22-8-6-5-7-9-22/h5-12,14,17,20-21,23,28H,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1
InChIKeyIXSNPAMSQVJVBZ-FUDKSRODSA-N
MW495.65 g/mol
LogP4.73
Rot. Bonds8

About methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 71693176) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID71693176
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namemethyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1
InChIInChI=1S/C27H33N3O4S/c1-17(2)23-13-20(15-26-29-24-11-10-19(27(31)34-4)14-25(24)30-26)18(3)12-21(23)16-28-35(32,33)22-8-6-5-7-9-22/h5-12,14,17,20-21,23,28H,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1
InChIKeyIXSNPAMSQVJVBZ-FUDKSRODSA-N
XLogP4.73
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 71693176) is methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1.
What is the InChIKey of methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is IXSNPAMSQVJVBZ-FUDKSRODSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-17(2)23-13-20(15-26-29-24-11-10-19(27(31)34-4)14-25(24)30-26)18(3)12-21(23)16-28-35(32,33)22-8-6-5-7-9-22/h5-12,14,17,20-21,23,28H,13,15-16H2,1-4H3,(H,29,30)/t20-,21-,23-/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71693176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).