N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide

C21H28N2O4S2 — CID 40952437

IUPACN-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-17(2)18-9-11-21(12-10-18)29(26,27)23-15-13-19(14-16-23)22-28(24,25)20-7-5-4-6-8-20/h4-12,17,19,22H,3,13-16H2,1-2H3/t17-/m0/s1
InChIKeyOCMXVTMJECOQQM-KRWDZBQOSA-N
MW436.60 g/mol
LogP3.33
Rot. Bonds7

About N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide

N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide (PubChem CID 40952437) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
PubChem CID40952437
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-17(2)18-9-11-21(12-10-18)29(26,27)23-15-13-19(14-16-23)22-28(24,25)20-7-5-4-6-8-20/h4-12,17,19,22H,3,13-16H2,1-2H3/t17-/m0/s1
InChIKeyOCMXVTMJECOQQM-KRWDZBQOSA-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

N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
4-butan-2-yl-N-piperidin-4-ylbenzenesulfonamide
CID 43603241
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
4-(4-benzhydrylpiperazin-1-yl)sulfonyl-N-cyclopropylbenzenesulfonamide
CID 25040590
N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
CID 55483004
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
4-butan-2-yl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068886
N-cyclopropyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonamide
CID 1429249
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide (CID 40952437) is N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide is CC[C@H](C)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The InChIKey is OCMXVTMJECOQQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-3-17(2)18-9-11-21(12-10-18)29(26,27)23-15-13-19(14-16-23)22-28(24,25)20-7-5-4-6-8-20/h4-12,17,19,22H,3,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide 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-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 40952437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).