1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea

C38H32N8O10S2 — CID 158579862

IUPAC1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C19H16N4O5S/c2*24-19(20-14-7-3-1-4-8-14)21-17-12-11-15(23(25)26)13-18(17)22-29(27,28)16-9-5-2-6-10-16/h2*1-13,22H,(H2,20,21,24)
InChIKeyHTCRMPSYJMYZAP-UHFFFAOYSA-N
MW824.85 g/mol
LogP8.08
Rot. Bonds12

About 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea

1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea (PubChem CID 158579862) has the molecular formula C38H32N8O10S2 and a molecular weight of 824.85 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
PubChem CID158579862
Molecular FormulaC38H32N8O10S2
Molecular Weight824.85 g/mol
Exact Mass824.17
IUPAC Name1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C19H16N4O5S/c2*24-19(20-14-7-3-1-4-8-14)21-17-12-11-15(23(25)26)13-18(17)22-29(27,28)16-9-5-2-6-10-16/h2*1-13,22H,(H2,20,21,24)
InChIKeyHTCRMPSYJMYZAP-UHFFFAOYSA-N
XLogP8.08
TPSA260.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.85
LogP ≤ 58.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
1-(4-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea
CID 21184794
1-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615674
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
CID 141330135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea?
The IUPAC name of 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea (CID 158579862) is 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea?
The InChIKey is HTCRMPSYJMYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16N4O5S/c2*24-19(20-14-7-3-1-4-8-14)21-17-12-11-15(23(25)26)13-18(17)22-29(27,28)16-9-5-2-6-10-16/h2*1-13,22H,(H2,20,21,24).
What are the key properties of 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea?
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea has a molecular weight of 824.85 g/mol, XLogP of 8.08, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea is sourced from PubChem (CID 158579862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).