6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H22ClN3O5S — CID 20969830

IUPAC6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C17H22ClN3O5S/c1-11-3-5-21(6-4-11)17(23)9-20(2)27(24,25)15-8-14-13(7-12(15)18)19-16(22)10-26-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,22)
InChIKeyBDZQTDKRRSSWMU-UHFFFAOYSA-N
MW415.90 g/mol
LogP1.55
Rot. Bonds4

About 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 20969830) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID20969830
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C17H22ClN3O5S/c1-11-3-5-21(6-4-11)17(23)9-20(2)27(24,25)15-8-14-13(7-12(15)18)19-16(22)10-26-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,22)
InChIKeyBDZQTDKRRSSWMU-UHFFFAOYSA-N
XLogP1.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
CID 3235625
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 93060692
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 50808547
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 20969830) is 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CC1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is BDZQTDKRRSSWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5S/c1-11-3-5-21(6-4-11)17(23)9-20(2)27(24,25)15-8-14-13(7-12(15)18)19-16(22)10-26-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,22).
What are the key properties of 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 415.90 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 20969830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).