1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

C13H12ClN5O7S2 — CID 118710604

IUPAC1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12ClN5O7S2/c14-11-6-5-10(7-12(11)19(21)22)28(25,26)18-17-13(20)16-8-1-3-9(4-2-8)27(15,23)24/h1-7,18H,(H2,15,23,24)(H2,16,17,20)
InChIKeyUZDWRDBTUKXZLE-UHFFFAOYSA-N
MW449.85 g/mol
LogP0.91
Rot. Bonds6

About 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (PubChem CID 118710604) has the molecular formula C13H12ClN5O7S2 and a molecular weight of 449.85 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
PubChem CID118710604
Molecular FormulaC13H12ClN5O7S2
Molecular Weight449.85 g/mol
Exact Mass448.99
IUPAC Name1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12ClN5O7S2/c14-11-6-5-10(7-12(11)19(21)22)28(25,26)18-17-13(20)16-8-1-3-9(4-2-8)27(15,23)24/h1-7,18H,(H2,15,23,24)(H2,16,17,20)
InChIKeyUZDWRDBTUKXZLE-UHFFFAOYSA-N
XLogP0.91
TPSA190.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 50.91
H-Bond Donors ≤ 54
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'}

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Related Compounds

[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N'-(2-chloro-5-nitrophenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508659
N'-(benzenesulfonyl)-4-chloro-3-nitrobenzohydrazide
CID 3409040
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
4-chloro-3-nitro-N'-(2,4,6-trichlorophenyl)benzenesulfonohydrazide
CID 42993401
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 9412029
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (CID 118710604) is 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The InChIKey is UZDWRDBTUKXZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O7S2/c14-11-6-5-10(7-12(11)19(21)22)28(25,26)18-17-13(20)16-8-1-3-9(4-2-8)27(15,23)24/h1-7,18H,(H2,15,23,24)(H2,16,17,20).
What are the key properties of 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea has a molecular weight of 449.85 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 118710604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).