[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate

C25H27ClN2O6S2 — CID 3433399

IUPAC[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC(C(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3
InChIKeyQCBNMRFWSBDIBI-UHFFFAOYSA-N
MW551.09 g/mol
LogP4.20
Rot. Bonds9

About [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate

[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 3433399) has the molecular formula C25H27ClN2O6S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID3433399
Molecular FormulaC25H27ClN2O6S2
Molecular Weight551.09 g/mol
Exact Mass550.10
IUPAC Name[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC(C(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3
InChIKeyQCBNMRFWSBDIBI-UHFFFAOYSA-N
XLogP4.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate (CID 3433399) is [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate is CC(C(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is QCBNMRFWSBDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3.
What are the key properties of [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
[2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 551.09 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3433399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).