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

C29H28N4O6S2 — CID 21226368

IUPAC1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Cc3ccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H28N4O6S2/c1-20-3-15-26(16-4-20)40(36,37)32(28(30)34)24-11-7-22(8-12-24)19-23-9-13-25(14-10-23)33(29(31)35)41(38,39)27-17-5-21(2)6-18-27/h3-18H,19H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyUQRSHZXFUQUYJM-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.44
Rot. Bonds8

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

1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea (PubChem CID 21226368) has the molecular formula C29H28N4O6S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
PubChem CID21226368
Molecular FormulaC29H28N4O6S2
Molecular Weight592.70 g/mol
Exact Mass592.15
IUPAC Name1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Cc3ccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H28N4O6S2/c1-20-3-15-26(16-4-20)40(36,37)32(28(30)34)24-11-7-22(8-12-24)19-23-9-13-25(14-10-23)33(29(31)35)41(38,39)27-17-5-21(2)6-18-27/h3-18H,19H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyUQRSHZXFUQUYJM-UHFFFAOYSA-N
XLogP4.44
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 18328595
1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea
CID 67851711
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 13498446
N-(4-ethylphenyl)-2-methoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19210849
N-(4-ethylphenyl)-3,5-dimethoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19211422
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
2-(2-methoxyphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1283700
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-(4-ethoxyphenyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19212681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea (CID 21226368) is 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)N(C(N)=O)c2ccc(Cc3ccc(N(C(N)=O)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea?
The InChIKey is UQRSHZXFUQUYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S2/c1-20-3-15-26(16-4-20)40(36,37)32(28(30)34)24-11-7-22(8-12-24)19-23-9-13-25(14-10-23)33(29(31)35)41(38,39)27-17-5-21(2)6-18-27/h3-18H,19H2,1-2H3,(H2,30,34)(H2,31,35).
What are the key properties of 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea?
1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea has a molecular weight of 592.70 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 21226368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).