[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate

C16H19N3O4S — CID 70684103

IUPAC[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyHGNUSJKNJTZXOP-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.04
Rot. Bonds5

About [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate

[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate (PubChem CID 70684103) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate
PubChem CID70684103
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyHGNUSJKNJTZXOP-UHFFFAOYSA-N
XLogP3.04
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate?
The IUPAC name of [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate (CID 70684103) is [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate?
The canonical SMILES for [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate is CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate?
The InChIKey is HGNUSJKNJTZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate?
[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate has a molecular weight of 349.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate is sourced from PubChem (CID 70684103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).