cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C30H33N3O6S — CID 19928433

IUPACcyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESO=C(NCCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1
InChIInChI=1S/C30H33N3O6S/c34-28(31-20-8-7-11-22-9-3-1-4-10-22)23-14-17-26(18-15-23)40(37,38)33-29(35)24-16-19-27(32-21-24)30(36)39-25-12-5-2-6-13-25/h1,3-4,9-10,14-19,21,25H,2,5-8,11-13,20H2,(H,31,34)(H,33,35)
InChIKeyQGMUGWPPYFJCFJ-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.44
Rot. Bonds11

About cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928433) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928433
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Namecyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESO=C(NCCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1
InChIInChI=1S/C30H33N3O6S/c34-28(31-20-8-7-11-22-9-3-1-4-10-22)23-14-17-26(18-15-23)40(37,38)33-29(35)24-16-19-27(32-21-24)30(36)39-25-12-5-2-6-13-25/h1,3-4,9-10,14-19,21,25H,2,5-8,11-13,20H2,(H,31,34)(H,33,35)
InChIKeyQGMUGWPPYFJCFJ-UHFFFAOYSA-N
XLogP4.44
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928175
cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928614
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
propyl 5-[[4-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928501
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928229
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928433) is cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is O=C(NCCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1.
What is the InChIKey of cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is QGMUGWPPYFJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c34-28(31-20-8-7-11-22-9-3-1-4-10-22)23-14-17-26(18-15-23)40(37,38)33-29(35)24-16-19-27(32-21-24)30(36)39-25-12-5-2-6-13-25/h1,3-4,9-10,14-19,21,25H,2,5-8,11-13,20H2,(H,31,34)(H,33,35).
What are the key properties of cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).