N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide

C22H21ClN2O4S2 — CID 43074748

IUPACN-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C22H21ClN2O4S2/c1-15(10-17-8-5-9-30-17)25(13-16-6-3-2-4-7-16)31(27,28)21-12-20-19(11-18(21)23)24-22(26)14-29-20/h2-9,11-12,15H,10,13-14H2,1H3,(H,24,26)
InChIKeyXYLVQMOJXASFPY-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.55
Rot. Bonds7

About N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide

N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 43074748) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID43074748
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC NameN-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C22H21ClN2O4S2/c1-15(10-17-8-5-9-30-17)25(13-16-6-3-2-4-7-16)31(27,28)21-12-20-19(11-18(21)23)24-22(26)14-29-20/h2-9,11-12,15H,10,13-14H2,1H3,(H,24,26)
InChIKeyXYLVQMOJXASFPY-UHFFFAOYSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335
3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea
CID 47033886

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide (CID 43074748) is N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide is CC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is XYLVQMOJXASFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-15(10-17-8-5-9-30-17)25(13-16-6-3-2-4-7-16)31(27,28)21-12-20-19(11-18(21)23)24-22(26)14-29-20/h2-9,11-12,15H,10,13-14H2,1H3,(H,24,26).
What are the key properties of N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide?
N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 477.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 43074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).