(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate

C13H12N2O6S — CID 86189004

IUPAC(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
SMILESCOc1cccc(NS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O6S/c1-20-13-4-2-3-10(9-13)14-22(18,19)21-12-7-5-11(6-8-12)15(16)17/h2-9,14H,1H3
InChIKeyWHTPMWFEQNXHLS-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.34
Rot. Bonds6

About (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate

(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate (PubChem CID 86189004) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
PubChem CID86189004
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
SMILESCOc1cccc(NS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O6S/c1-20-13-4-2-3-10(9-13)14-22(18,19)21-12-7-5-11(6-8-12)15(16)17/h2-9,14H,1H3
InChIKeyWHTPMWFEQNXHLS-UHFFFAOYSA-N
XLogP2.34
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4763849
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CID 53297684
1-methoxy-3-nitrobenzene;sulfuryl dichloride
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CID 57431458
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
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nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320
N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
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N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-(3-methoxyanilino)nitramide
CID 175005472

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate?
The IUPAC name of (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate (CID 86189004) is (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate?
The canonical SMILES for (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate is COc1cccc(NS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate?
The InChIKey is WHTPMWFEQNXHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-20-13-4-2-3-10(9-13)14-22(18,19)21-12-7-5-11(6-8-12)15(16)17/h2-9,14H,1H3.
What are the key properties of (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate?
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate has a molecular weight of 324.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(3-methoxyphenyl)sulfamate is sourced from PubChem (CID 86189004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).