N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide

C27H36N4O3S — CID 112767751

IUPACN-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3c(C)nc4ccccc43)CC2)c1C
InChIInChI=1S/C27H36N4O3S/c1-18-17-19(2)21(4)26(20(18)3)35(33,34)30-15-11-23(12-16-30)27(32)28-13-8-14-31-22(5)29-24-9-6-7-10-25(24)31/h6-7,9-10,17,23H,8,11-16H2,1-5H3,(H,28,32)
InChIKeyGVYQWEUCSLFSPU-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.19
Rot. Bonds7

About N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide

N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 112767751) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID112767751
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3c(C)nc4ccccc43)CC2)c1C
InChIInChI=1S/C27H36N4O3S/c1-18-17-19(2)21(4)26(20(18)3)35(33,34)30-15-11-23(12-16-30)27(32)28-13-8-14-31-22(5)29-24-9-6-7-10-25(24)31/h6-7,9-10,17,23H,8,11-16H2,1-5H3,(H,28,32)
InChIKeyGVYQWEUCSLFSPU-UHFFFAOYSA-N
XLogP4.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119405340
N-[3-(methylamino)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119430053
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
(2S,4S)-2-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 120632096
N-(3-ethoxypropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27680479
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
CID 55451025
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 18120735
N-[2-(ethylamino)ethyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505200
N-(2-pyridin-3-ylethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 39560041
3-amino-N-[3-(2-methylbenzimidazol-1-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119832486
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide (CID 112767751) is N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3c(C)nc4ccccc43)CC2)c1C.
What is the InChIKey of N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GVYQWEUCSLFSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-18-17-19(2)21(4)26(20(18)3)35(33,34)30-15-11-23(12-16-30)27(32)28-13-8-14-31-22(5)29-24-9-6-7-10-25(24)31/h6-7,9-10,17,23H,8,11-16H2,1-5H3,(H,28,32).
What are the key properties of N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 112767751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).