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

C13H13N5O7S2 — CID 118710603

IUPAC1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N5O7S2/c14-26(22,23)11-5-1-9(2-6-11)15-13(19)16-17-27(24,25)12-7-3-10(4-8-12)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19)
InChIKeyZCAQMQIJBXYWCF-UHFFFAOYSA-N
MW415.41 g/mol
LogP0.26
Rot. Bonds6

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

1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (PubChem CID 118710603) has the molecular formula C13H13N5O7S2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
PubChem CID118710603
Molecular FormulaC13H13N5O7S2
Molecular Weight415.41 g/mol
Exact Mass415.03
IUPAC Name1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N5O7S2/c14-26(22,23)11-5-1-9(2-6-11)15-13(19)16-17-27(24,25)12-7-3-10(4-8-12)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19)
InChIKeyZCAQMQIJBXYWCF-UHFFFAOYSA-N
XLogP0.26
TPSA190.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.26
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-{[(3-Nitrophenyl)carbamoyl]amino}benzenesulfonamide
CID 50909907
1-(Benzenesulfonamido)-3-(4-sulfamoylphenyl)urea
CID 118710598
1-[(4-Fluorophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710599
1-[(4-Chlorophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710600
1-[(4-Bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710601
1-[(4-Methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710602
1-[(4-Chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710604
N-[4-[[(4-sulfamoylphenyl)carbamoylamino]sulfamoyl]phenyl]acetamide
CID 118710606
N-(4-{[2-(4-nitrophenyl)hydrazino]sulfonyl}phenyl)acetamide
CID 3112946
4-{[(2-Fluoro-5-nitroanilino)carbonyl]amino}benzenesulfonamide
CID 311156
4-[(aminocarbonyl)amino]-N-[4-(aminosulfonyl)phenyl]benzenesulfonamide
CID 397555
1-(3-Nitrophenyl)-3-(3-sulfamoylphenyl)urea
CID 56836443

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (CID 118710603) is 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The InChIKey is ZCAQMQIJBXYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O7S2/c14-26(22,23)11-5-1-9(2-6-11)15-13(19)16-17-27(24,25)12-7-3-10(4-8-12)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19).
What are the key properties of 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea has a molecular weight of 415.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 118710603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).