1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea

C13H11FN4O5S — CID 141330135

IUPAC1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C13H11FN4O5S/c14-11-7-9(18(20)21)3-6-12(11)17-13(19)16-8-1-4-10(5-2-8)24(15,22)23/h1-7H,(H2,15,22,23)(H2,16,17,19)
InChIKeyDNMIAYZOCBFESA-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.03
Rot. Bonds4

About 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea

1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 141330135) has the molecular formula C13H11FN4O5S and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID141330135
Molecular FormulaC13H11FN4O5S
Molecular Weight354.32 g/mol
Exact Mass354.04
IUPAC Name1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C13H11FN4O5S/c14-11-7-9(18(20)21)3-6-12(11)17-13(19)16-8-1-4-10(5-2-8)24(15,22)23/h1-7H,(H2,15,22,23)(H2,16,17,19)
InChIKeyDNMIAYZOCBFESA-UHFFFAOYSA-N
XLogP2.03
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226805
1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 4591955
N'-(2-chloro-5-nitrophenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508659
2-acetamido-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 10022521
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
1-(3-fluoro-2-methylphenyl)-3-(4-sulfamoylphenyl)urea
CID 46860176
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
[4-[(2,4-difluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70694601
4-nitro-N-(4-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60674861
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea (CID 141330135) is 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2F)cc1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is DNMIAYZOCBFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O5S/c14-11-7-9(18(20)21)3-6-12(11)17-13(19)16-8-1-4-10(5-2-8)24(15,22)23/h1-7H,(H2,15,22,23)(H2,16,17,19).
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 354.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 141330135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).