5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide

C25H34N2O4S — CID 112771541

IUPAC5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C
InChIInChI=1S/C25H34N2O4S/c1-17-13-21(25(3,4)5)14-23(18(17)2)32(30,31)26-22-10-8-20(9-11-22)24(29)27-12-6-7-19(15-27)16-28/h8-11,13-14,19,26,28H,6-7,12,15-16H2,1-5H3
InChIKeyYZXBDVWGKROOSW-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.25
Rot. Bonds5

About 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide

5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide (PubChem CID 112771541) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide
PubChem CID112771541
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C
InChIInChI=1S/C25H34N2O4S/c1-17-13-21(25(3,4)5)14-23(18(17)2)32(30,31)26-22-10-8-20(9-11-22)24(29)27-12-6-7-19(15-27)16-28/h8-11,13-14,19,26,28H,6-7,12,15-16H2,1-5H3
InChIKeyYZXBDVWGKROOSW-UHFFFAOYSA-N
XLogP4.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 112771520
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
4-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380159
N-(4-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283116
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
4-bromo-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 112771542
N-[(3R)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-3-yl]acetamide
CID 52507139
ethyl 1-[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 43002482
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide (CID 112771541) is 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide is Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C.
What is the InChIKey of 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide?
The InChIKey is YZXBDVWGKROOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-17-13-21(25(3,4)5)14-23(18(17)2)32(30,31)26-22-10-8-20(9-11-22)24(29)27-12-6-7-19(15-27)16-28/h8-11,13-14,19,26,28H,6-7,12,15-16H2,1-5H3.
What are the key properties of 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide?
5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide has a molecular weight of 458.62 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 112771541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).