[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate

C15H15ClN4O8S2 — CID 11952431

IUPAC[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H15ClN4O8S2/c16-11-6-12(14(30(18,26)27)7-13(11)29(17,24)25)19-15(21)5-9-1-3-10(4-2-9)8-28-20(22)23/h1-4,6-7H,5,8H2,(H,19,21)(H2,17,24,25)(H2,18,26,27)
InChIKeyBPKFURDLZXXBHO-UHFFFAOYSA-N
MW478.89 g/mol
LogP0.52
Rot. Bonds8

About [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate

[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate (PubChem CID 11952431) has the molecular formula C15H15ClN4O8S2 and a molecular weight of 478.89 g/mol. Its IUPAC name is [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate
PubChem CID11952431
Molecular FormulaC15H15ClN4O8S2
Molecular Weight478.89 g/mol
Exact Mass478.00
IUPAC Name[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H15ClN4O8S2/c16-11-6-12(14(30(18,26)27)7-13(11)29(17,24)25)19-15(21)5-9-1-3-10(4-2-9)8-28-20(22)23/h1-4,6-7H,5,8H2,(H,19,21)(H2,17,24,25)(H2,18,26,27)
InChIKeyBPKFURDLZXXBHO-UHFFFAOYSA-N
XLogP0.52
TPSA201.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[4-[2-(5-chloro-4-sulfamoyl-2-sulfanylanilino)-2-oxoethyl]phenyl]methyl nitrate
CID 89147813
N-(5-chloro-2,4-disulfamoylphenyl)-2-cyanoacetamide
CID 168520102
N-(5-chloro-2,4-disulfamoylphenyl)-2-methylpropanamide
CID 71418116
N-(5-chloro-2,4-disulfamoylphenyl)-3-phenylsulfanylpropanamide
CID 134098190
N-(5-chloro-2,4-disulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
CID 10792692
N-(5-chloro-2,4-disulfamoylphenyl)-2-oxo-2-phenylacetamide
CID 101117427
N-(4,5-dichloro-2-sulfamoylphenyl)acetamide
CID 154352075
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
2-(4-chlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4639208
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The IUPAC name of [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate (CID 11952431) is [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The canonical SMILES for [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Cc2ccc(CO[N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate?
The InChIKey is BPKFURDLZXXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O8S2/c16-11-6-12(14(30(18,26)27)7-13(11)29(17,24)25)19-15(21)5-9-1-3-10(4-2-9)8-28-20(22)23/h1-4,6-7H,5,8H2,(H,19,21)(H2,17,24,25)(H2,18,26,27).
What are the key properties of [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate?
[4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate has a molecular weight of 478.89 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]phenyl]methyl nitrate is sourced from PubChem (CID 11952431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).