1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea

C25H20N4O7S2 — CID 156902705

IUPAC1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N4O7S2/c30-25(26-18-6-12-21(13-7-18)29(31)32)27-19-8-14-22(15-9-19)37(33,34)23-16-10-20(11-17-23)28-38(35,36)24-4-2-1-3-5-24/h1-17,28H,(H2,26,27,30)
InChIKeyPCZZYHQCMMIGRT-UHFFFAOYSA-N
MW552.59 g/mol
LogP4.87
Rot. Bonds8

About 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea

1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea (PubChem CID 156902705) has the molecular formula C25H20N4O7S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
PubChem CID156902705
Molecular FormulaC25H20N4O7S2
Molecular Weight552.59 g/mol
Exact Mass552.08
IUPAC Name1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N4O7S2/c30-25(26-18-6-12-21(13-7-18)29(31)32)27-19-8-14-22(15-9-19)37(33,34)23-16-10-20(11-17-23)28-38(35,36)24-4-2-1-3-5-24/h1-17,28H,(H2,26,27,30)
InChIKeyPCZZYHQCMMIGRT-UHFFFAOYSA-N
XLogP4.87
TPSA164.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
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

N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
CID 166423466
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
1-(4-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011
N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
CID 135052001
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea (CID 156902705) is 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea?
The InChIKey is PCZZYHQCMMIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7S2/c30-25(26-18-6-12-21(13-7-18)29(31)32)27-19-8-14-22(15-9-19)37(33,34)23-16-10-20(11-17-23)28-38(35,36)24-4-2-1-3-5-24/h1-17,28H,(H2,26,27,30).
What are the key properties of 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea?
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea has a molecular weight of 552.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 156902705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).