2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione

C24H28Cl3N3O4S — CID 70879560

IUPAC2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCC(=O)N(C)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H28Cl3N3O4S/c1-16(2)30-13-12-29(35(33,34)22-9-8-19(26)15-20(22)27)11-10-23(31)28(3)21(24(30)32)14-17-4-6-18(25)7-5-17/h4-9,15-16,21H,10-14H2,1-3H3
InChIKeyCNJKIMHVQCMGDG-UHFFFAOYSA-N
MW560.93 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione

2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione (PubChem CID 70879560) has the molecular formula C24H28Cl3N3O4S and a molecular weight of 560.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione
PubChem CID70879560
Molecular FormulaC24H28Cl3N3O4S
Molecular Weight560.93 g/mol
Exact Mass559.09
IUPAC Name2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCC(=O)N(C)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H28Cl3N3O4S/c1-16(2)30-13-12-29(35(33,34)22-9-8-19(26)15-20(22)27)11-10-23(31)28(3)21(24(30)32)14-17-4-6-18(25)7-5-17/h4-9,15-16,21H,10-14H2,1-3H3
InChIKeyCNJKIMHVQCMGDG-UHFFFAOYSA-N
XLogP4.35
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.93
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione (CID 70879560) is 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione is CC(C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCC(=O)N(C)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione?
The InChIKey is CNJKIMHVQCMGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl3N3O4S/c1-16(2)30-13-12-29(35(33,34)22-9-8-19(26)15-20(22)27)11-10-23(31)28(3)21(24(30)32)14-17-4-6-18(25)7-5-17/h4-9,15-16,21H,10-14H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione?
2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione has a molecular weight of 560.93 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-7-(2,4-dichlorophenyl)sulfonyl-1-methyl-4-propan-2-yl-1,4,7-triazecane-3,10-dione is sourced from PubChem (CID 70879560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).