1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

C24H22F4N4O7S2 — CID 4667743

IUPAC1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H22F4N4O7S2/c1-14-3-8-17(9-4-14)40(35,36)31-22(33)29-16-7-12-20(39-24(27,28)21(25)26)19(13-16)30-23(34)32-41(37,38)18-10-5-15(2)6-11-18/h3-13,21H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeySUGSAGSVKAPCBM-UHFFFAOYSA-N
MW618.59 g/mol
LogP4.56
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (PubChem CID 4667743) has the molecular formula C24H22F4N4O7S2 and a molecular weight of 618.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
PubChem CID4667743
Molecular FormulaC24H22F4N4O7S2
Molecular Weight618.59 g/mol
Exact Mass618.09
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H22F4N4O7S2/c1-14-3-8-17(9-4-14)40(35,36)31-22(33)29-16-7-12-20(39-24(27,28)21(25)26)19(13-16)30-23(34)32-41(37,38)18-10-5-15(2)6-11-18/h3-13,21H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeySUGSAGSVKAPCBM-UHFFFAOYSA-N
XLogP4.56
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774461
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19607119
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4606743
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (CID 4667743) is 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The InChIKey is SUGSAGSVKAPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O7S2/c1-14-3-8-17(9-4-14)40(35,36)31-22(33)29-16-7-12-20(39-24(27,28)21(25)26)19(13-16)30-23(34)32-41(37,38)18-10-5-15(2)6-11-18/h3-13,21H,1-2H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea has a molecular weight of 618.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is sourced from PubChem (CID 4667743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).