tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C23H29N3O5S — CID 31351989

IUPACtert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-17-7-5-6-8-20(17)24-32(29,30)19-11-9-18(10-12-19)21(27)25-13-15-26(16-14-25)22(28)31-23(2,3)4/h5-12,24H,13-16H2,1-4H3
InChIKeyFPQBGMBZZROBBF-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 31351989) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID31351989
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-17-7-5-6-8-20(17)24-32(29,30)19-11-9-18(10-12-19)21(27)25-13-15-26(16-14-25)22(28)31-23(2,3)4/h5-12,24H,13-16H2,1-4H3
InChIKeyFPQBGMBZZROBBF-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
4-(4-aminopiperidine-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 119376026
ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 43002330
N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
N-[1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]benzamide
CID 41246759
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
N-(2-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283130
1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidine-3-carboxamide
CID 18159138
4-(2,3-dihydroindole-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 26681045
4-[(2-methylphenyl)sulfamoyl]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 17461919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 31351989) is tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is FPQBGMBZZROBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-7-5-6-8-20(17)24-32(29,30)19-11-9-18(10-12-19)21(27)25-13-15-26(16-14-25)22(28)31-23(2,3)4/h5-12,24H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 31351989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).