4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide

C25H34N2O3S — CID 42452992

IUPAC4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C25H34N2O3S/c1-18-14-19(2)17-27(16-18)24(28)21-8-6-20(7-9-21)15-26-31(29,30)23-12-10-22(11-13-23)25(3,4)5/h6-13,18-19,26H,14-17H2,1-5H3/t18-,19-/m1/s1
InChIKeySHRUWSOWOQEZTE-RTBURBONSA-N
MW442.63 g/mol
LogP4.58
Rot. Bonds5

About 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide

4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide (PubChem CID 42452992) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
PubChem CID42452992
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C25H34N2O3S/c1-18-14-19(2)17-27(16-18)24(28)21-8-6-20(7-9-21)15-26-31(29,30)23-12-10-22(11-13-23)25(3,4)5/h6-13,18-19,26H,14-17H2,1-5H3/t18-,19-/m1/s1
InChIKeySHRUWSOWOQEZTE-RTBURBONSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 5073698
(3-amino-5-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79994551
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 41070240
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55854236
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-ethylbenzenesulfonamide
CID 108565613
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 71786382
4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641566
4-acetyl-N-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 55957914
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 25497663

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide (CID 42452992) is 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide is C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1.
What is the InChIKey of 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is SHRUWSOWOQEZTE-RTBURBONSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-18-14-19(2)17-27(16-18)24(28)21-8-6-20(7-9-21)15-26-31(29,30)23-12-10-22(11-13-23)25(3,4)5/h6-13,18-19,26H,14-17H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 42452992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).