tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate

C25H33N3O5S — CID 55736685

IUPACtert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C25H33N3O5S/c1-17-6-9-20(10-7-17)27-34(31,32)21-11-8-18(2)22(16-21)23(29)28-14-12-19(13-15-28)26-24(30)33-25(3,4)5/h6-11,16,19,27H,12-15H2,1-5H3,(H,26,30)
InChIKeyDCIKTGNCJFJQNF-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate (PubChem CID 55736685) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
PubChem CID55736685
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Nametert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C25H33N3O5S/c1-17-6-9-20(10-7-17)27-34(31,32)21-11-8-18(2)22(16-21)23(29)28-14-12-19(13-15-28)26-24(30)33-25(3,4)5/h6-11,16,19,27H,12-15H2,1-5H3,(H,26,30)
InChIKeyDCIKTGNCJFJQNF-UHFFFAOYSA-N
XLogP4.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43009938
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
N-cyclohexyl-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 26534981
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
ethyl 4-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
CID 46798952
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425
N-(4-methoxyphenyl)-4-methyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55843878
N-[1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-4-yl]benzamide
CID 46678397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate (CID 55736685) is tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate is Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate?
The InChIKey is DCIKTGNCJFJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-17-6-9-20(10-7-17)27-34(31,32)21-11-8-18(2)22(16-21)23(29)28-14-12-19(13-15-28)26-24(30)33-25(3,4)5/h6-11,16,19,27H,12-15H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate has a molecular weight of 487.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55736685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).