N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C23H31N3O5S2 — CID 662300

IUPACN-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C23H31N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h3-8,14,18,21H,9-13,15-16H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyOMBXSRBERFPNIF-NRFANRHFSA-N
MW493.65 g/mol
LogP2.54
Rot. Bonds10

About N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 662300) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID662300
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC NameN-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C23H31N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h3-8,14,18,21H,9-13,15-16H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyOMBXSRBERFPNIF-NRFANRHFSA-N
XLogP2.54
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]furan-2-carboxamide
CID 2905675
N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
CID 146171280
2-(4-Fluoro-benzenesulfonylamino)-N-furan-2-ylmethyl-N-(phenethylcarbamoyl-methyl)-acetamide
CID 653223
4-Dipropylsulfamoyl-N-furan-2-ylmethyl-benzamide
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2-[Ethyl-(4-methoxy-benzenesulfonyl)-amino]-N-furan-2-ylmethyl-acetamide
CID 6493385
N-butyl-5-{[(4-methylphenyl)sulfonyl]methyl}-2-furamide
CID 20859591
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 662420
N-Furan-2-ylmethyl-4-(4-methyl-piperidine-1-sulfonyl)-benzamide
CID 1044182
N-(furan-2-ylmethyl)-1-(naphthalen-2-ylsulfonyl)prolinamide
CID 2921998
N-[(5-methyl-2-furyl)methyl]-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 3241846
1-[(4-Butylphenyl)sulfonyl]-4-(2-furoyl)piperazine
CID 3554017
2-Furanyl-[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazinyl]methanone
CID 3846584

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 662300) is N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1.
What is the InChIKey of N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OMBXSRBERFPNIF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h3-8,14,18,21H,9-13,15-16H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 662300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).