N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide

C21H28N2O4S2 — CID 51413813

IUPACN-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-17(2)22-28(24,25)20-11-13-21(14-12-20)29(26,27)23-15-7-10-19(16-23)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,19,22H,3,7,10,15-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyDMBIJIXBDMGAKE-HKUYNNGSSA-N
MW436.60 g/mol
LogP3.33
Rot. Bonds7

About N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide

N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 51413813) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID51413813
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-17(2)22-28(24,25)20-11-13-21(14-12-20)29(26,27)23-15-7-10-19(16-23)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,19,22H,3,7,10,15-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyDMBIJIXBDMGAKE-HKUYNNGSSA-N
XLogP3.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686308
N-[(1R,2R)-2-methylcyclohexyl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51716707
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
CID 62131922
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 51413813) is N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide is CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is DMBIJIXBDMGAKE-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-3-17(2)22-28(24,25)20-11-13-21(14-12-20)29(26,27)23-15-7-10-19(16-23)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,19,22H,3,7,10,15-16H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 51413813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).