[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate

C15H17N3O4S — CID 70681986

IUPAC[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate
SMILESCc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H17N3O4S/c1-11-2-4-12(5-3-11)10-17-15(19)18-13-6-8-14(9-7-13)22-23(16,20)21/h2-9H,10H2,1H3,(H2,16,20,21)(H2,17,18,19)
InChIKeyKWEBYPYSJJQFED-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.90
Rot. Bonds5

About [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate

[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate (PubChem CID 70681986) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate
PubChem CID70681986
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate
SMILESCc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H17N3O4S/c1-11-2-4-12(5-3-11)10-17-15(19)18-13-6-8-14(9-7-13)22-23(16,20)21/h2-9H,10H2,1H3,(H2,16,20,21)(H2,17,18,19)
InChIKeyKWEBYPYSJJQFED-UHFFFAOYSA-N
XLogP1.90
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate?
The IUPAC name of [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate (CID 70681986) is [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate?
The canonical SMILES for [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate is Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate?
The InChIKey is KWEBYPYSJJQFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-2-4-12(5-3-11)10-17-15(19)18-13-6-8-14(9-7-13)22-23(16,20)21/h2-9H,10H2,1H3,(H2,16,20,21)(H2,17,18,19).
What are the key properties of [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate?
[4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate has a molecular weight of 335.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methylcarbamoylamino]phenyl] sulfamate is sourced from PubChem (CID 70681986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).