2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid

C14H18Cl2N2O4S — CID 138003697

IUPAC2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid
SMILESCS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O4S/c1-23(21,22)18-6-2-5-17(7-8-18)13(14(19)20)10-3-4-11(15)12(16)9-10/h3-4,9,13H,2,5-8H2,1H3,(H,19,20)
InChIKeyWFMGLYUIHCLKJN-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.09
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid

2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 138003697) has the molecular formula C14H18Cl2N2O4S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid
PubChem CID138003697
Molecular FormulaC14H18Cl2N2O4S
Molecular Weight381.28 g/mol
Exact Mass380.04
IUPAC Name2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid
SMILESCS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O4S/c1-23(21,22)18-6-2-5-17(7-8-18)13(14(19)20)10-3-4-11(15)12(16)9-10/h3-4,9,13H,2,5-8H2,1H3,(H,19,20)
InChIKeyWFMGLYUIHCLKJN-UHFFFAOYSA-N
XLogP2.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,4-Dichlorophenyl)-2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanoic acid
CID 57843540
Methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate
CID 60994394
(Z)-2-(3,4-dichlorophenyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)but-2-enoic acid
CID 70277400
2-(3,4-Dichlorophenyl)-2-(dimethylamino)acetic acid
CID 43803189
2-(3,4-Dichlorophenyl)-2-(diethylamino)propanoic acid
CID 43803658
2-(3,4-Dichlorophenyl)-2-(diethylamino)acetic acid
CID 43803710
2-(3,4-Dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetic acid hydrate dihydrochloride
CID 47002587
2-(3,4-Dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetic acid
CID 47002588
(2S)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891386
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
2-(3,4-Dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetic acid dihydrochloride
CID 54592550
2-(1,4-Diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid
CID 54890199

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid (CID 138003697) is 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid is CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is WFMGLYUIHCLKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O4S/c1-23(21,22)18-6-2-5-17(7-8-18)13(14(19)20)10-3-4-11(15)12(16)9-10/h3-4,9,13H,2,5-8H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid?
2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 381.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 138003697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).