tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate

C17H23N3O4S — CID 130349727

IUPACtert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate
SMILESCNS(=O)(=O)c1ccc(C2=CCCC(NC(=O)OC(C)(C)C)=N2)cc1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)20-15-7-5-6-14(19-15)12-8-10-13(11-9-12)25(22,23)18-4/h6,8-11,18H,5,7H2,1-4H3,(H,19,20,21)
InChIKeyPDSFLGWKMGRCQO-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate

tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate (PubChem CID 130349727) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate
PubChem CID130349727
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate
SMILESCNS(=O)(=O)c1ccc(C2=CCCC(NC(=O)OC(C)(C)C)=N2)cc1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)20-15-7-5-6-14(19-15)12-8-10-13(11-9-12)25(22,23)18-4/h6,8-11,18H,5,7H2,1-4H3,(H,19,20,21)
InChIKeyPDSFLGWKMGRCQO-UHFFFAOYSA-N
XLogP2.65
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate (CID 130349727) is tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate is CNS(=O)(=O)c1ccc(C2=CCCC(NC(=O)OC(C)(C)C)=N2)cc1.
What is the InChIKey of tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate?
The InChIKey is PDSFLGWKMGRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)20-15-7-5-6-14(19-15)12-8-10-13(11-9-12)25(22,23)18-4/h6,8-11,18H,5,7H2,1-4H3,(H,19,20,21).
What are the key properties of tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate?
tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate has a molecular weight of 365.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-3,4-dihydropyridin-2-yl]carbamate is sourced from PubChem (CID 130349727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).