1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide

C21H27N3O4S2 — CID 41499804

IUPAC1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)19(23-30(27,28)18-9-6-14-29-18)21(26)24-12-10-16(11-13-24)20(25)22-17-7-4-3-5-8-17/h3-9,14-16,19,23H,10-13H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyBETCQEHUSUJJNL-IBGZPJMESA-N
MW449.60 g/mol
LogP2.93
Rot. Bonds7

About 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide

1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 41499804) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID41499804
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)19(23-30(27,28)18-9-6-14-29-18)21(26)24-12-10-16(11-13-24)20(25)22-17-7-4-3-5-8-17/h3-9,14-16,19,23H,10-13H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyBETCQEHUSUJJNL-IBGZPJMESA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977405
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 78817808
4-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26462883
1-[(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41367937
1-(2-acetamido-3-methylbutanoyl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 47026893
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 119544649
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 43005231

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide (CID 41499804) is 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is BETCQEHUSUJJNL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15(2)19(23-30(27,28)18-9-6-14-29-18)21(26)24-12-10-16(11-13-24)20(25)22-17-7-4-3-5-8-17/h3-9,14-16,19,23H,10-13H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide?
1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 41499804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).