1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea

C20H18N4O6S — CID 3500250

IUPAC1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C20H18N4O6S/c1-30-18-11-7-15(8-12-18)23-31(28,29)19-4-2-3-16(13-19)22-20(25)21-14-5-9-17(10-6-14)24(26)27/h2-13,23H,1H3,(H2,21,22,25)
InChIKeyVETSQNFMVJGRFF-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.05
Rot. Bonds7

About 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea

1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea (PubChem CID 3500250) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
PubChem CID3500250
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C20H18N4O6S/c1-30-18-11-7-15(8-12-18)23-31(28,29)19-4-2-3-16(13-19)22-20(25)21-14-5-9-17(10-6-14)24(26)27/h2-13,23H,1H3,(H2,21,22,25)
InChIKeyVETSQNFMVJGRFF-UHFFFAOYSA-N
XLogP4.05
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929
ethyl N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 7908123
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,3-dimethylbutanamide
CID 38765461
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
1-(4-aminophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166423475
2-(carbamoylamino)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18168699

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea (CID 3500250) is 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea is COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is VETSQNFMVJGRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-30-18-11-7-15(8-12-18)23-31(28,29)19-4-2-3-16(13-19)22-20(25)21-14-5-9-17(10-6-14)24(26)27/h2-13,23H,1H3,(H2,21,22,25).
What are the key properties of 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea?
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 442.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).