1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea

C29H28N2O9S4 — CID 91209973

IUPAC1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28N2O9S4/c1-21-5-13-25(14-6-21)41(33,34)30(42(35,36)26-15-7-22(2)8-16-26)29(32)31(43(37,38)27-17-9-23(3)10-18-27)44(39,40)28-19-11-24(4)12-20-28/h5-20H,1-4H3
InChIKeyLFJYESSLHNZKPT-UHFFFAOYSA-N
MW676.82 g/mol
LogP4.50
Rot. Bonds8

About 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea

1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea (PubChem CID 91209973) has the molecular formula C29H28N2O9S4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
PubChem CID91209973
Molecular FormulaC29H28N2O9S4
Molecular Weight676.82 g/mol
Exact Mass676.07
IUPAC Name1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28N2O9S4/c1-21-5-13-25(14-6-21)41(33,34)30(42(35,36)26-15-7-22(2)8-16-26)29(32)31(43(37,38)27-17-9-23(3)10-18-27)44(39,40)28-19-11-24(4)12-20-28/h5-20H,1-4H3
InChIKeyLFJYESSLHNZKPT-UHFFFAOYSA-N
XLogP4.50
TPSA160.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
sodium;N,N-dichloro-4-methylbenzenesulfonamide;hydride
CID 173126628
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
4-methylbenzenesulfonic acid
CID 157221593
CID 173032545
CID 173032545
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N,N-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 27055363

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea (CID 91209973) is 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)N(C(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea?
The InChIKey is LFJYESSLHNZKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O9S4/c1-21-5-13-25(14-6-21)41(33,34)30(42(35,36)26-15-7-22(2)8-16-26)29(32)31(43(37,38)27-17-9-23(3)10-18-27)44(39,40)28-19-11-24(4)12-20-28/h5-20H,1-4H3.
What are the key properties of 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea?
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea has a molecular weight of 676.82 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 91209973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).