1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea

C20H16Cl2N4O5S — CID 58506431

IUPAC1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H16Cl2N4O5S/c1-25(20(27)23-13-2-5-16(6-3-13)26(28)29)15-7-9-17(10-8-15)32(30,31)24-14-4-11-18(21)19(22)12-14/h2-12,24H,1H3,(H,23,27)
InChIKeyYFEWWVOWDBVQDJ-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.37
Rot. Bonds6

About 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea

1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 58506431) has the molecular formula C20H16Cl2N4O5S and a molecular weight of 495.34 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID58506431
Molecular FormulaC20H16Cl2N4O5S
Molecular Weight495.34 g/mol
Exact Mass494.02
IUPAC Name1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H16Cl2N4O5S/c1-25(20(27)23-13-2-5-16(6-3-13)26(28)29)15-7-9-17(10-8-15)32(30,31)24-14-4-11-18(21)19(22)12-14/h2-12,24H,1H3,(H,23,27)
InChIKeyYFEWWVOWDBVQDJ-UHFFFAOYSA-N
XLogP5.37
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.37
H-Bond Donors ≤ 52
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

N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
CID 166423466
4-[(4-acetamidophenyl)sulfonylamino]-2-chloro-N,N-dimethylbenzamide
CID 110314496
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea (CID 58506431) is 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea is CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is YFEWWVOWDBVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O5S/c1-25(20(27)23-13-2-5-16(6-3-13)26(28)29)15-7-9-17(10-8-15)32(30,31)24-14-4-11-18(21)19(22)12-14/h2-12,24H,1H3,(H,23,27).
What are the key properties of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea?
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 495.34 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 58506431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).