(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide

C21H30N4O4S — CID 52511534

IUPAC(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1
InChIInChI=1S/C21H30N4O4S/c1-3-4-13-23-20(26)18-7-6-16(2)25(15-18)21(27)17-8-10-19(11-9-17)30(28,29)24-14-5-12-22/h8-11,16,18,24H,3-7,13-15H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
InChIKeyOZLOLILGISDPOB-AEFFLSMTSA-N
MW434.56 g/mol
LogP2.04
Rot. Bonds9

About (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide

(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 52511534) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide
PubChem CID52511534
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1
InChIInChI=1S/C21H30N4O4S/c1-3-4-13-23-20(26)18-7-6-16(2)25(15-18)21(27)17-8-10-19(11-9-17)30(28,29)24-14-5-12-22/h8-11,16,18,24H,3-7,13-15H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
InChIKeyOZLOLILGISDPOB-AEFFLSMTSA-N
XLogP2.04
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[3-(methoxymethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 51093171
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide
CID 99811792
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 86954626
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
2-[5-(butylcarbamoyl)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182113
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide
CID 115671890
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196
1-(3-amino-3-phenylpropanoyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 119950444

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide (CID 52511534) is (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide is CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1.
What is the InChIKey of (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is OZLOLILGISDPOB-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-4-13-23-20(26)18-7-6-16(2)25(15-18)21(27)17-8-10-19(11-9-17)30(28,29)24-14-5-12-22/h8-11,16,18,24H,3-7,13-15H2,1-2H3,(H,23,26)/t16-,18+/m1/s1.
What are the key properties of (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 52511534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).