tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate

C19H29N3O5S — CID 9257484

IUPACtert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H29N3O5S/c1-12-10-15(28(20,25)26)11-16(13(12)2)21-17(23)14-6-8-22(9-7-14)18(24)27-19(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,21,23)(H2,20,25,26)
InChIKeyRZHYKLHYCGTZCG-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 9257484) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID9257484
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H29N3O5S/c1-12-10-15(28(20,25)26)11-16(13(12)2)21-17(23)14-6-8-22(9-7-14)18(24)27-19(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,21,23)(H2,20,25,26)
InChIKeyRZHYKLHYCGTZCG-UHFFFAOYSA-N
XLogP2.54
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
CID 24586987
N-(2,3-dimethyl-5-sulfamoylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 60651450
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
1-(2,2-dimethylpropanoyl)-N-(3-fluoro-5-sulfamoylphenyl)piperidine-4-carboxamide
CID 55979660
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 29357036
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate (CID 9257484) is tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1cc(S(N)(=O)=O)cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is RZHYKLHYCGTZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-12-10-15(28(20,25)26)11-16(13(12)2)21-17(23)14-6-8-22(9-7-14)18(24)27-19(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,21,23)(H2,20,25,26).
What are the key properties of tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 9257484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).