2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid

C12H22N2O6S — CID 62823770

IUPAC2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESCOC(=O)CCCS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-20-12(17)4-2-9-21(18,19)14-6-3-5-13(7-8-14)10-11(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyNVUXCMVFFOTUQF-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.64
Rot. Bonds7

About 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid

2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823770) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
PubChem CID62823770
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESCOC(=O)CCCS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-20-12(17)4-2-9-21(18,19)14-6-3-5-13(7-8-14)10-11(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyNVUXCMVFFOTUQF-UHFFFAOYSA-N
XLogP-0.64
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
CID 63245132
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
CID 60950984
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (CID 62823770) is 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid is COC(=O)CCCS(=O)(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NVUXCMVFFOTUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-20-12(17)4-2-9-21(18,19)14-6-3-5-13(7-8-14)10-11(15)16/h2-10H2,1H3,(H,15,16).
What are the key properties of 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid has a molecular weight of 322.38 g/mol, XLogP of -0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).