1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea

C21H20N4O5S — CID 11568384

IUPAC1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-15-7-9-17(10-8-15)23-19-12-11-18(25(27)28)13-20(19)31(29,30)24-21(26)22-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3,(H2,22,24,26)
InChIKeyYWXGCJWOIADHPX-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.83
Rot. Bonds7

About 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea

1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea (PubChem CID 11568384) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
PubChem CID11568384
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-15-7-9-17(10-8-15)23-19-12-11-18(25(27)28)13-20(19)31(29,30)24-21(26)22-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3,(H2,22,24,26)
InChIKeyYWXGCJWOIADHPX-UHFFFAOYSA-N
XLogP3.83
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.83
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

Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-
CID 5312142
N-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
N-n-hexyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11604299
N-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]-piperidine-1-carboxamide
CID 11647396
N-n-pentyl-N''-[2-(3-methyl-4-bromophenylamino)-5-nitrobenzenesulfonyl]urea
CID 11656254
N-tert-butyl-N''-[2-(2,6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11661725
N-n-pentyl-N''-[2-(3, 5-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11662021
BM-567
CID 9866368
BM-613
CID 11676121
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 7760005
2-[[3-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650907
N-hydroxy-2-[[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10698412

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea (CID 11568384) is 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The InChIKey is YWXGCJWOIADHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-15-7-9-17(10-8-15)23-19-12-11-18(25(27)28)13-20(19)31(29,30)24-21(26)22-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3,(H2,22,24,26).
What are the key properties of 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea has a molecular weight of 440.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 11568384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).