2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide

C23H25ClFN5O5S — CID 171442854

IUPAC2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCCN2C1CCOCC1)S(=O)(=O)c1cc(Cl)cc2c(F)[nH]nc12
InChIInChI=1S/C23H25ClFN5O5S/c1-29(36(32,33)20-11-14(24)10-17-22(20)27-28-23(17)25)13-21(31)26-15-2-3-18-19(12-15)35-9-6-30(18)16-4-7-34-8-5-16/h2-3,10-12,16H,4-9,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyVZUGCLLKNNQKLB-UHFFFAOYSA-N
MW538.00 g/mol
LogP2.99
Rot. Bonds6

About 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide

2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide (PubChem CID 171442854) has the molecular formula C23H25ClFN5O5S and a molecular weight of 538.00 g/mol. Its IUPAC name is 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
PubChem CID171442854
Molecular FormulaC23H25ClFN5O5S
Molecular Weight538.00 g/mol
Exact Mass537.12
IUPAC Name2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCCN2C1CCOCC1)S(=O)(=O)c1cc(Cl)cc2c(F)[nH]nc12
InChIInChI=1S/C23H25ClFN5O5S/c1-29(36(32,33)20-11-14(24)10-17-22(20)27-28-23(17)25)13-21(31)26-15-2-3-18-19(12-15)35-9-6-30(18)16-4-7-34-8-5-16/h2-3,10-12,16H,4-9,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyVZUGCLLKNNQKLB-UHFFFAOYSA-N
XLogP2.99
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
CID 164573684
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171442855
2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 171442821
N-(3-chloro-4-fluorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetamide
CID 45374381
2-[(3,5-dichlorophenyl)sulfonyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 26942310
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 1319537
N-(3-chloro-4-methylphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464468
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[methyl-[(5-methyl-2-oxo-1,3-dihydroindol-7-yl)sulfonyl]amino]acetamide
CID 171395570
2-[(2,6-difluorophenyl)sulfonyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 17398372
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(3,4-dimethylphenyl)acetamide
CID 17027740
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
N-(3,4-dichlorophenyl)-2-[(3,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 30329958

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?
The IUPAC name of 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide (CID 171442854) is 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide.
What is the SMILES notation for 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?
The canonical SMILES for 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide is CN(CC(=O)Nc1ccc2c(c1)OCCN2C1CCOCC1)S(=O)(=O)c1cc(Cl)cc2c(F)[nH]nc12.
What is the InChIKey of 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?
The InChIKey is VZUGCLLKNNQKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O5S/c1-29(36(32,33)20-11-14(24)10-17-22(20)27-28-23(17)25)13-21(31)26-15-2-3-18-19(12-15)35-9-6-30(18)16-4-7-34-8-5-16/h2-3,10-12,16H,4-9,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?
2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide has a molecular weight of 538.00 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide is sourced from PubChem (CID 171442854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).