1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea

C20H20N4O4S — CID 3505064

IUPAC1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea
SMILESCOc1ccc(S(=O)(=O)N(NC(=O)NNc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-28-18-12-14-19(15-13-18)29(26,27)24(17-10-6-3-7-11-17)23-20(25)22-21-16-8-4-2-5-9-16/h2-15,21H,1H3,(H2,22,23,25)
InChIKeyMFTIAYTULFSUHE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.13
Rot. Bonds7

About 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea

1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea (PubChem CID 3505064) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea.

Molecular Properties

Compound Name1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea
PubChem CID3505064
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea
SMILESCOc1ccc(S(=O)(=O)N(NC(=O)NNc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-28-18-12-14-19(15-13-18)29(26,27)24(17-10-6-3-7-11-17)23-20(25)22-21-16-8-4-2-5-9-16/h2-15,21H,1H3,(H2,22,23,25)
InChIKeyMFTIAYTULFSUHE-UHFFFAOYSA-N
XLogP3.13
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[N-(benzenesulfonyl)anilino]-3-phenylurea
CID 146401707
phenyl N-[N-(benzenesulfonyl)anilino]carbamate
CID 122517077
(4-methoxyphenyl) N-anilino-N-(benzenesulfonyl)carbamate
CID 127037917
(2-methoxyphenyl) N-anilino-N-(4-methoxyphenyl)sulfonylcarbamate
CID 127041850
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
4-(anilinocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide
CID 78774991
N-ethyl-4-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-N-phenylbenzenesulfonamide
CID 110825657
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1314395
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(N-methylanilino)ethyl]acetamide
CID 100589399
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
N-(4-methoxyphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 1360894
4-methoxy-N-phenylbenzenesulfonamide
CID 835273

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea?
The IUPAC name of 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea (CID 3505064) is 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea.
What is the SMILES notation for 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea?
The canonical SMILES for 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea is COc1ccc(S(=O)(=O)N(NC(=O)NNc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea?
The InChIKey is MFTIAYTULFSUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-28-18-12-14-19(15-13-18)29(26,27)24(17-10-6-3-7-11-17)23-20(25)22-21-16-8-4-2-5-9-16/h2-15,21H,1H3,(H2,22,23,25).
What are the key properties of 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea?
1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea has a molecular weight of 412.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea is sourced from PubChem (CID 3505064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).