tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate

C15H25N3O4S — CID 103821850

IUPACtert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
SMILESCNS(=O)(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-11-5-10-17-12-6-8-13(9-7-12)23(20,21)16-4/h6-9,16-17H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyBKYJSSODTZVCSK-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.92
Rot. Bonds7

About tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate

tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate (PubChem CID 103821850) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
PubChem CID103821850
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
SMILESCNS(=O)(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-11-5-10-17-12-6-8-13(9-7-12)23(20,21)16-4/h6-9,16-17H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyBKYJSSODTZVCSK-UHFFFAOYSA-N
XLogP1.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 43453851
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
4-(6-hydroxyhexylamino)-N-methylbenzenesulfonamide
CID 107848765
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
CID 103821842
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
4-[3-(dimethylamino)propylamino]-N-methylbenzenesulfonamide
CID 43383354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate (CID 103821850) is tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate is CNS(=O)(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate?
The InChIKey is BKYJSSODTZVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-11-5-10-17-12-6-8-13(9-7-12)23(20,21)16-4/h6-9,16-17H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate?
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate is sourced from PubChem (CID 103821850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).