6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H20ClN3O5S — CID 55681754

IUPAC6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NC3CCN(C(=O)C4CC4)CC3)c(Cl)cc2N1
InChIInChI=1S/C17H20ClN3O5S/c18-12-7-13-14(26-9-16(22)19-13)8-15(12)27(24,25)20-11-3-5-21(6-4-11)17(23)10-1-2-10/h7-8,10-11,20H,1-6,9H2,(H,19,22)
InChIKeyLBURNTCLOGQYJA-UHFFFAOYSA-N
MW413.88 g/mol
LogP1.35
Rot. Bonds4

About 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 55681754) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID55681754
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NC3CCN(C(=O)C4CC4)CC3)c(Cl)cc2N1
InChIInChI=1S/C17H20ClN3O5S/c18-12-7-13-14(26-9-16(22)19-13)8-15(12)27(24,25)20-11-3-5-21(6-4-11)17(23)10-1-2-10/h7-8,10-11,20H,1-6,9H2,(H,19,22)
InChIKeyLBURNTCLOGQYJA-UHFFFAOYSA-N
XLogP1.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
CID 3235625
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865828
ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
CID 46273802
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260
6-chloro-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 22582458
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 55681754) is 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is O=C1COc2cc(S(=O)(=O)NC3CCN(C(=O)C4CC4)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is LBURNTCLOGQYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-12-7-13-14(26-9-16(22)19-13)8-15(12)27(24,25)20-11-3-5-21(6-4-11)17(23)10-1-2-10/h7-8,10-11,20H,1-6,9H2,(H,19,22).
What are the key properties of 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 413.88 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 55681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).