N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide

C22H31N3O3S2 — CID 41200370

IUPACN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
SMILESCCc1ccc([C@@H](NC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C(C)C)cc1
InChIInChI=1S/C22H31N3O3S2/c1-4-17-7-9-18(10-8-17)21(16(2)3)23-22(26)25-13-11-19(12-14-25)24-30(27,28)20-6-5-15-29-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyLLYSXCHGSJBMCF-NRFANRHFSA-N
MW449.64 g/mol
LogP4.16
Rot. Bonds7

About N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide

N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide (PubChem CID 41200370) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
PubChem CID41200370
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
SMILESCCc1ccc([C@@H](NC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C(C)C)cc1
InChIInChI=1S/C22H31N3O3S2/c1-4-17-7-9-18(10-8-17)21(16(2)3)23-22(26)25-13-11-19(12-14-25)24-30(27,28)20-6-5-15-29-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyLLYSXCHGSJBMCF-NRFANRHFSA-N
XLogP4.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
N-[1-(4-ethylphenyl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetamide
CID 55474200
N-[4-(furan-2-yl)butan-2-yl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 55569665
4-benzamido-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]piperidine-1-carboxamide
CID 41200367
N-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119726760
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
CID 119291177
N-[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119291186
N-[1-(4-aminobutanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 119291200
N-[1-[2-(3-methylbutoxy)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 48851978
ethyl 4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 33170749

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide (CID 41200370) is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide is CCc1ccc([C@@H](NC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide?
The InChIKey is LLYSXCHGSJBMCF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-4-17-7-9-18(10-8-17)21(16(2)3)23-22(26)25-13-11-19(12-14-25)24-30(27,28)20-6-5-15-29-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide?
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide is sourced from PubChem (CID 41200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).