[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate

C15H14ClN3O6S2 — CID 89147813

IUPAC[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc(S)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H14ClN3O6S2/c16-11-6-12(13(26)7-14(11)27(17,23)24)18-15(20)5-9-1-3-10(4-2-9)8-25-19(21)22/h1-4,6-7,26H,5,8H2,(H,18,20)(H2,17,23,24)
InChIKeyCWWOELAQSFPUTJ-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.17
Rot. Bonds7

About [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate

[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate (PubChem CID 89147813) has the molecular formula C15H14ClN3O6S2 and a molecular weight of 431.88 g/mol. Its IUPAC name is [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate
PubChem CID89147813
Molecular FormulaC15H14ClN3O6S2
Molecular Weight431.88 g/mol
Exact Mass431.00
IUPAC Name[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc(S)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H14ClN3O6S2/c16-11-6-12(13(26)7-14(11)27(17,23)24)18-15(20)5-9-1-3-10(4-2-9)8-25-19(21)22/h1-4,6-7,26H,5,8H2,(H,18,20)(H2,17,23,24)
InChIKeyCWWOELAQSFPUTJ-UHFFFAOYSA-N
XLogP2.17
TPSA141.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The IUPAC name of [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate (CID 89147813) is [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The canonical SMILES for [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate is NS(=O)(=O)c1cc(S)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The InChIKey is CWWOELAQSFPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O6S2/c16-11-6-12(13(26)7-14(11)27(17,23)24)18-15(20)5-9-1-3-10(4-2-9)8-25-19(21)22/h1-4,6-7,26H,5,8H2,(H,18,20)(H2,17,23,24).
What are the key properties of [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate?
[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate has a molecular weight of 431.88 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate is sourced from PubChem (CID 89147813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).