3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide

C17H16ClN3O5S — CID 22551415

IUPAC3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccn1
InChIInChI=1S/C17H16ClN3O5S/c18-12-7-13-14(26-10-17(23)21-13)8-15(12)27(24,25)6-4-16(22)20-9-11-3-1-2-5-19-11/h1-3,5,7-8H,4,6,9-10H2,(H,20,22)(H,21,23)
InChIKeyGXZKKIIHUREBIZ-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.55
Rot. Bonds6

About 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide

3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 22551415) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID22551415
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccn1
InChIInChI=1S/C17H16ClN3O5S/c18-12-7-13-14(26-10-17(23)21-13)8-15(12)27(24,25)6-4-16(22)20-9-11-3-1-2-5-19-11/h1-3,5,7-8H,4,6,9-10H2,(H,20,22)(H,21,23)
InChIKeyGXZKKIIHUREBIZ-UHFFFAOYSA-N
XLogP1.55
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 92686801
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
CID 46273802
N-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 46288813
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 50764482
6-chloro-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682093
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 55681746
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide (CID 22551415) is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide is O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccn1.
What is the InChIKey of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is GXZKKIIHUREBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-12-7-13-14(26-10-17(23)21-13)8-15(12)27(24,25)6-4-16(22)20-9-11-3-1-2-5-19-11/h1-3,5,7-8H,4,6,9-10H2,(H,20,22)(H,21,23).
What are the key properties of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide?
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 409.85 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 22551415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).