1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

C17H21N3O6S — CID 132765953

IUPAC1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCCC1Oc2ccc(S(=O)(=O)NC(=O)C3CCCN3C(C)=O)cc2NC1=O
InChIInChI=1S/C17H21N3O6S/c1-3-14-17(23)18-12-9-11(6-7-15(12)26-14)27(24,25)19-16(22)13-5-4-8-20(13)10(2)21/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyGPDXZRTXDGZMQK-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.61
Rot. Bonds4

About 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 132765953) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID132765953
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCCC1Oc2ccc(S(=O)(=O)NC(=O)C3CCCN3C(C)=O)cc2NC1=O
InChIInChI=1S/C17H21N3O6S/c1-3-14-17(23)18-12-9-11(6-7-15(12)26-14)27(24,25)19-16(22)13-5-4-8-20(13)10(2)21/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyGPDXZRTXDGZMQK-UHFFFAOYSA-N
XLogP0.61
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-acetyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71475860
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyridazine-4-carboxamide
CID 132765285
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 132771327
N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-2-(2-methoxyphenyl)acetamide
CID 132766155
N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
CID 132766229
4,5-dichloro-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,2-thiazole-3-carboxamide
CID 132766939
3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 132766200
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 132765953) is 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is CCC1Oc2ccc(S(=O)(=O)NC(=O)C3CCCN3C(C)=O)cc2NC1=O.
What is the InChIKey of 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is GPDXZRTXDGZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-3-14-17(23)18-12-9-11(6-7-15(12)26-14)27(24,25)19-16(22)13-5-4-8-20(13)10(2)21/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,23)(H,19,22).
What are the key properties of 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132765953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).