2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid

C8H16N2O5S — CID 66981162

IUPAC2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)NCC1CN(C(=O)O)CCCO1
InChIInChI=1S/C8H16N2O5S/c1-16(13,14)9-5-7-6-10(8(11)12)3-2-4-15-7/h7,9H,2-6H2,1H3,(H,11,12)
InChIKeyIXRCEWUTBDEMLU-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.70
Rot. Bonds3

About 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid

2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66981162) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66981162
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCS(=O)(=O)NCC1CN(C(=O)O)CCCO1
InChIInChI=1S/C8H16N2O5S/c1-16(13,14)9-5-7-6-10(8(11)12)3-2-4-15-7/h7,9H,2-6H2,1H3,(H,11,12)
InChIKeyIXRCEWUTBDEMLU-UHFFFAOYSA-N
XLogP-0.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid (CID 66981162) is 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid is CS(=O)(=O)NCC1CN(C(=O)O)CCCO1.
What is the InChIKey of 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is IXRCEWUTBDEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-16(13,14)9-5-7-6-10(8(11)12)3-2-4-15-7/h7,9H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66981162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).