1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea

C28H26N4O7S2 — CID 18328595

IUPAC1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Oc3cccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C28H26N4O7S2/c1-19-6-14-25(15-7-19)40(35,36)31(27(29)33)21-10-12-23(13-11-21)39-24-5-3-4-22(18-24)32(28(30)34)41(37,38)26-16-8-20(2)9-17-26/h3-18H,1-2H3,(H2,29,33)(H2,30,34)
InChIKeyJPZUNIFHYJNHFF-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.64
Rot. Bonds8

About 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea

1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea (PubChem CID 18328595) has the molecular formula C28H26N4O7S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
PubChem CID18328595
Molecular FormulaC28H26N4O7S2
Molecular Weight594.67 g/mol
Exact Mass594.12
IUPAC Name1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Oc3cccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C28H26N4O7S2/c1-19-6-14-25(15-7-19)40(35,36)31(27(29)33)21-10-12-23(13-11-21)39-24-5-3-4-22(18-24)32(28(30)34)41(37,38)26-16-8-20(2)9-17-26/h3-18H,1-2H3,(H2,29,33)(H2,30,34)
InChIKeyJPZUNIFHYJNHFF-UHFFFAOYSA-N
XLogP4.64
TPSA170.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 21226368
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-(4-ethoxyphenyl)-2-(3-methoxyphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19220163
2-(3-bromophenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219436
[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate
CID 91111235
N-(4-ethoxyphenyl)-4-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218720
2-(3-bromophenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 19219434
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
CID 16682399
N-(4-ethoxyphenyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19212681

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea (CID 18328595) is 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Oc3cccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)c3)cc2)cc1.
What is the InChIKey of 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea?
The InChIKey is JPZUNIFHYJNHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7S2/c1-19-6-14-25(15-7-19)40(35,36)31(27(29)33)21-10-12-23(13-11-21)39-24-5-3-4-22(18-24)32(28(30)34)41(37,38)26-16-8-20(2)9-17-26/h3-18H,1-2H3,(H2,29,33)(H2,30,34).
What are the key properties of 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea?
1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea has a molecular weight of 594.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 18328595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).