N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide

C22H36N2O4S — CID 99795554

IUPACN-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NC[C@](C)(Cc2ccccc2)[C@@H](C)O)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-5-15-29(27,28)24-13-11-20(12-14-24)21(26)23-17-22(3,18(2)25)16-19-9-7-6-8-10-19/h6-10,18,20,25H,4-5,11-17H2,1-3H3,(H,23,26)/t18-,22+/m1/s1
InChIKeyWCNBIQOMNNLGFQ-GCJKJVERSA-N
MW424.61 g/mol
LogP2.57
Rot. Bonds10

About N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide

N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide (PubChem CID 99795554) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide
PubChem CID99795554
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC NameN-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NC[C@](C)(Cc2ccccc2)[C@@H](C)O)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-5-15-29(27,28)24-13-11-20(12-14-24)21(26)23-17-22(3,18(2)25)16-19-9-7-6-8-10-19/h6-10,18,20,25H,4-5,11-17H2,1-3H3,(H,23,26)/t18-,22+/m1/s1
InChIKeyWCNBIQOMNNLGFQ-GCJKJVERSA-N
XLogP2.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]oxane-4-carboxamide
CID 99835299
N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide
CID 60621603
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190
1-butylsulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxamide
CID 55778343
N-(1-butylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 108561858
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
1-butylsulfonyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide
CID 6472564
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 166184399
N-(1-amino-2,3-dimethylbutan-2-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119606604
1-butylsulfonyl-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
CID 52511301
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide (CID 99795554) is N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)NC[C@](C)(Cc2ccccc2)[C@@H](C)O)CC1.
What is the InChIKey of N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide?
The InChIKey is WCNBIQOMNNLGFQ-GCJKJVERSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-4-5-15-29(27,28)24-13-11-20(12-14-24)21(26)23-17-22(3,18(2)25)16-19-9-7-6-8-10-19/h6-10,18,20,25H,4-5,11-17H2,1-3H3,(H,23,26)/t18-,22+/m1/s1.
What are the key properties of N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide?
N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 99795554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).