2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid

C10H20N2O6S2 — CID 63245046

IUPAC2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H20N2O6S2/c1-19(15,16)7-8-20(17,18)12-4-2-3-11(5-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyFBHRWEJTMWEVIU-UHFFFAOYSA-N
MW328.41 g/mol
LogP-1.55
Rot. Bonds6

About 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 63245046) has the molecular formula C10H20N2O6S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID63245046
Molecular FormulaC10H20N2O6S2
Molecular Weight328.41 g/mol
Exact Mass328.08
IUPAC Name2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H20N2O6S2/c1-19(15,16)7-8-20(17,18)12-4-2-3-11(5-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyFBHRWEJTMWEVIU-UHFFFAOYSA-N
XLogP-1.55
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-methylsulfonylethylsulfonyl)-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-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
CID 63245132
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63244986
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
CID 114805953
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
4-(2-methylsulfonylethylsulfonyl)piperazine-1-sulfonamide
CID 63242667
2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
CID 114805951
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid (CID 63245046) is 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid is CS(=O)(=O)CCS(=O)(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is FBHRWEJTMWEVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S2/c1-19(15,16)7-8-20(17,18)12-4-2-3-11(5-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 328.41 g/mol, XLogP of -1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63245046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).