[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate

C15H15N3O6S — CID 3528489

IUPAC[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15N3O6S/c1-17(2)25(22,23)24-14-5-3-4-11(10-14)15(19)16-12-6-8-13(9-7-12)18(20)21/h3-10H,1-2H3,(H,16,19)
InChIKeyUQXUOHZQYOAGRK-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.03
Rot. Bonds6

About [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate

[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate (PubChem CID 3528489) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate
PubChem CID3528489
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15N3O6S/c1-17(2)25(22,23)24-14-5-3-4-11(10-14)15(19)16-12-6-8-13(9-7-12)18(20)21/h3-10H,1-2H3,(H,16,19)
InChIKeyUQXUOHZQYOAGRK-UHFFFAOYSA-N
XLogP2.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate?
The IUPAC name of [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate (CID 3528489) is [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate?
The InChIKey is UQXUOHZQYOAGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-17(2)25(22,23)24-14-5-3-4-11(10-14)15(19)16-12-6-8-13(9-7-12)18(20)21/h3-10H,1-2H3,(H,16,19).
What are the key properties of [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate?
[3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate has a molecular weight of 365.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-nitrophenyl)carbamoyl]phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 3528489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).