4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide

C26H33N5O4S — CID 56639935

IUPAC4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)NC4CCC(C(=O)N(C)C(C)C)CC4)cc3[nH]2)cc1
InChIInChI=1S/C26H33N5O4S/c1-16(2)31(4)26(33)19-7-11-21(12-8-19)30-36(34,35)22-13-14-23-24(15-22)29-25(28-23)18-5-9-20(10-6-18)27-17(3)32/h5-6,9-10,13-16,19,21,30H,7-8,11-12H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPOVHTLTVJLOPEP-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.89
Rot. Bonds7

About 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide

4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 56639935) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID56639935
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)NC4CCC(C(=O)N(C)C(C)C)CC4)cc3[nH]2)cc1
InChIInChI=1S/C26H33N5O4S/c1-16(2)31(4)26(33)19-7-11-21(12-8-19)30-36(34,35)22-13-14-23-24(15-22)29-25(28-23)18-5-9-20(10-6-18)27-17(3)32/h5-6,9-10,13-16,19,21,30H,7-8,11-12H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPOVHTLTVJLOPEP-UHFFFAOYSA-N
XLogP3.89
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide (CID 56639935) is 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide is CC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)NC4CCC(C(=O)N(C)C(C)C)CC4)cc3[nH]2)cc1.
What is the InChIKey of 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is POVHTLTVJLOPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-16(2)31(4)26(33)19-7-11-21(12-8-19)30-36(34,35)22-13-14-23-24(15-22)29-25(28-23)18-5-9-20(10-6-18)27-17(3)32/h5-6,9-10,13-16,19,21,30H,7-8,11-12H2,1-4H3,(H,27,32)(H,28,29).
What are the key properties of 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 56639935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).