1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide

C23H37N3O4S2 — CID 3750650

IUPAC1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide
SMILESCCCCCNC(=O)C(CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H37N3O4S2/c1-4-5-6-14-24-23(28)21(13-17-31-3)25-22(27)19-11-15-26(16-12-19)32(29,30)20-9-7-18(2)8-10-20/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyYCWAYHBNNWLBAD-UHFFFAOYSA-N
MW483.70 g/mol
LogP2.94
Rot. Bonds12

About 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide (PubChem CID 3750650) has the molecular formula C23H37N3O4S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide
PubChem CID3750650
Molecular FormulaC23H37N3O4S2
Molecular Weight483.70 g/mol
Exact Mass483.22
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide
SMILESCCCCCNC(=O)C(CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H37N3O4S2/c1-4-5-6-14-24-23(28)21(13-17-31-3)25-22(27)19-11-15-26(16-12-19)32(29,30)20-9-7-18(2)8-10-20/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyYCWAYHBNNWLBAD-UHFFFAOYSA-N
XLogP2.94
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 52.94
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

1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
CID 3620956
N-(1-aminohexan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119666450
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
CID 3796792
N-(3-hydroxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3152303
N-[(2R)-3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92506922
1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-(3,3-diphenylpropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 26796402
1-(2,4-dimethylphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 27659808

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide (CID 3750650) is 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide is CCCCCNC(=O)C(CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide?
The InChIKey is YCWAYHBNNWLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S2/c1-4-5-6-14-24-23(28)21(13-17-31-3)25-22(27)19-11-15-26(16-12-19)32(29,30)20-9-7-18(2)8-10-20/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3750650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).