[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate

C13H12IN3O4S — CID 70692549

IUPAC[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12IN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
InChIKeyNUXDIUJRAZEEGP-UHFFFAOYSA-N
MW433.23 g/mol
LogP2.52
Rot. Bonds4

About [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate

[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate (PubChem CID 70692549) has the molecular formula C13H12IN3O4S and a molecular weight of 433.23 g/mol. Its IUPAC name is [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate
PubChem CID70692549
Molecular FormulaC13H12IN3O4S
Molecular Weight433.23 g/mol
Exact Mass432.96
IUPAC Name[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12IN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
InChIKeyNUXDIUJRAZEEGP-UHFFFAOYSA-N
XLogP2.52
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate?
The IUPAC name of [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate (CID 70692549) is [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate?
The canonical SMILES for [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate?
The InChIKey is NUXDIUJRAZEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18).
What are the key properties of [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate?
[4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate has a molecular weight of 433.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-iodophenyl)carbamoylamino]phenyl] sulfamate is sourced from PubChem (CID 70692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).