2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C15H18N2O6S — CID 3672745

IUPAC2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C15H18N2O6S/c18-14(19)10-17-12-6-5-11(9-13(12)23-15(17)20)24(21,22)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyZWQIWZKCJWDRKU-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.24
Rot. Bonds4

About 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 3672745) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID3672745
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C15H18N2O6S/c18-14(19)10-17-12-6-5-11(9-13(12)23-15(17)20)24(21,22)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyZWQIWZKCJWDRKU-UHFFFAOYSA-N
XLogP1.24
TPSA109.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 23603554
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 23603543
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 3672745) is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is ZWQIWZKCJWDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-14(19)10-17-12-6-5-11(9-13(12)23-15(17)20)24(21,22)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,18,19).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 354.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 3672745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).