(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid

C16H20Cl2N2O4S — CID 70277400

IUPAC(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCS(=O)(=O)N1CCCN(C/C=C(\C(=O)O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H20Cl2N2O4S/c1-25(23,24)20-7-2-6-19(9-10-20)8-5-13(16(21)22)12-3-4-14(17)15(18)11-12/h3-5,11H,2,6-10H2,1H3,(H,21,22)/b13-5-
InChIKeyFKTPGJKWHBAJTJ-ACAGNQJTSA-N
MW407.32 g/mol
LogP2.43
Rot. Bonds5

About (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid

(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 70277400) has the molecular formula C16H20Cl2N2O4S and a molecular weight of 407.32 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID70277400
Molecular FormulaC16H20Cl2N2O4S
Molecular Weight407.32 g/mol
Exact Mass406.05
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCS(=O)(=O)N1CCCN(C/C=C(\C(=O)O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H20Cl2N2O4S/c1-25(23,24)20-7-2-6-19(9-10-20)8-5-13(16(21)22)12-3-4-14(17)15(18)11-12/h3-5,11H,2,6-10H2,1H3,(H,21,22)/b13-5-
InChIKeyFKTPGJKWHBAJTJ-ACAGNQJTSA-N
XLogP2.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid 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 (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid (CID 70277400) is (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid is CS(=O)(=O)N1CCCN(C/C=C(\C(=O)O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is FKTPGJKWHBAJTJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4S/c1-25(23,24)20-7-2-6-19(9-10-20)8-5-13(16(21)22)12-3-4-14(17)15(18)11-12/h3-5,11H,2,6-10H2,1H3,(H,21,22)/b13-5-.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid?
(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 407.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 70277400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).