1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea

C30H40N4O3S — CID 54469890

IUPAC1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCN(CC)c1ccc(N(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C30H40N4O3S/c1-8-32(9-2)25-14-18-28(23(6)20-25)34(29-19-15-26(21-24(29)7)33(10-3)11-4)30(35)31-38(36,37)27-16-12-22(5)13-17-27/h12-21H,8-11H2,1-7H3,(H,31,35)
InChIKeyXHOKOFRCGOAOPF-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.54
Rot. Bonds10

About 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea

1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 54469890) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID54469890
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCN(CC)c1ccc(N(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C30H40N4O3S/c1-8-32(9-2)25-14-18-28(23(6)20-25)34(29-19-15-26(21-24(29)7)33(10-3)11-4)30(35)31-38(36,37)27-16-12-22(5)13-17-27/h12-21H,8-11H2,1-7H3,(H,31,35)
InChIKeyXHOKOFRCGOAOPF-UHFFFAOYSA-N
XLogP6.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea (CID 54469890) is 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea is CCN(CC)c1ccc(N(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.
What is the InChIKey of 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is XHOKOFRCGOAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-8-32(9-2)25-14-18-28(23(6)20-25)34(29-19-15-26(21-24(29)7)33(10-3)11-4)30(35)31-38(36,37)27-16-12-22(5)13-17-27/h12-21H,8-11H2,1-7H3,(H,31,35).
What are the key properties of 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 536.74 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(diethylamino)-2-methylphenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 54469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).