6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

C19H17N3O8S — CID 19259809

IUPAC6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c23-17(13-1-3-14(4-2-13)22(25)26)12-21-16-6-5-15(11-18(16)30-19(21)24)31(27,28)20-7-9-29-10-8-20/h1-6,11H,7-10,12H2
InChIKeyZLPCYRORKUGVCC-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.41
Rot. Bonds6

About 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 19259809) has the molecular formula C19H17N3O8S and a molecular weight of 447.43 g/mol. Its IUPAC name is 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID19259809
Molecular FormulaC19H17N3O8S
Molecular Weight447.43 g/mol
Exact Mass447.07
IUPAC Name6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O8S/c23-17(13-1-3-14(4-2-13)22(25)26)12-21-16-6-5-15(11-18(16)30-19(21)24)31(27,28)20-7-9-29-10-8-20/h1-6,11H,7-10,12H2
InChIKeyZLPCYRORKUGVCC-UHFFFAOYSA-N
XLogP1.41
TPSA141.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 19259985
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
N-cyclooctyl-2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 20876154
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5307802
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
N-(4-methoxyphenyl)-2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 19260112
2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20876158
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 19259809) is 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is ZLPCYRORKUGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O8S/c23-17(13-1-3-14(4-2-13)22(25)26)12-21-16-6-5-15(11-18(16)30-19(21)24)31(27,28)20-7-9-29-10-8-20/h1-6,11H,7-10,12H2.
What are the key properties of 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 447.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19259809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).