6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide

C19H17ClN4O4S — CID 55681530

IUPAC6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NCCc3ccc(-n4cccn4)cc3)c(Cl)cc2N1
InChIInChI=1S/C19H17ClN4O4S/c20-15-10-16-17(28-12-19(25)23-16)11-18(15)29(26,27)22-8-6-13-2-4-14(5-3-13)24-9-1-7-21-24/h1-5,7,9-11,22H,6,8,12H2,(H,23,25)
InChIKeyOQMSYUZSXLKFPC-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.38
Rot. Bonds6

About 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 55681530) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID55681530
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NCCc3ccc(-n4cccn4)cc3)c(Cl)cc2N1
InChIInChI=1S/C19H17ClN4O4S/c20-15-10-16-17(28-12-19(25)23-16)11-18(15)29(26,27)22-8-6-13-2-4-14(5-3-13)24-9-1-7-21-24/h1-5,7,9-11,22H,6,8,12H2,(H,23,25)
InChIKeyOQMSYUZSXLKFPC-UHFFFAOYSA-N
XLogP2.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681512
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
6-chloro-3-oxo-N-[[(7R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 129328655
1-(3,4-dichlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]methanesulfonamide
CID 56581685
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
CID 38112399
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
6-chloro-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682093
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide (CID 55681530) is 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide is O=C1COc2cc(S(=O)(=O)NCCc3ccc(-n4cccn4)cc3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is OQMSYUZSXLKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-15-10-16-17(28-12-19(25)23-16)11-18(15)29(26,27)22-8-6-13-2-4-14(5-3-13)24-9-1-7-21-24/h1-5,7,9-11,22H,6,8,12H2,(H,23,25).
What are the key properties of 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 432.89 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 55681530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).