N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide

C20H22ClN3O5S — CID 20969837

IUPACN-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C20H22ClN3O5S/c1-3-24(11-14-7-5-4-6-8-14)20(26)12-23(2)30(27,28)18-10-17-16(9-15(18)21)22-19(25)13-29-17/h4-10H,3,11-13H2,1-2H3,(H,22,25)
InChIKeyKQZHPAAGYNDQHL-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.34
Rot. Bonds7

About N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide

N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide (PubChem CID 20969837) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
PubChem CID20969837
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C20H22ClN3O5S/c1-3-24(11-14-7-5-4-6-8-14)20(26)12-23(2)30(27,28)18-10-17-16(9-15(18)21)22-19(25)13-29-17/h4-10H,3,11-13H2,1-2H3,(H,22,25)
InChIKeyKQZHPAAGYNDQHL-UHFFFAOYSA-N
XLogP2.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
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-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 43074748
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725
2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide (CID 20969837) is N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide?
The InChIKey is KQZHPAAGYNDQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-24(11-14-7-5-4-6-8-14)20(26)12-23(2)30(27,28)18-10-17-16(9-15(18)21)22-19(25)13-29-17/h4-10H,3,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide?
N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide has a molecular weight of 451.93 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 20969837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).