N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide

C24H20FN3O5S — CID 90085844

IUPACN-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@@H](CO)Oc3ccc(NC(=O)Cc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C24H20FN3O5S/c25-18-6-4-16(5-7-18)11-24(30)27-19-8-9-23-22(12-19)28(14-20(15-29)33-23)34(31,32)21-3-1-2-17(10-21)13-26/h1-10,12,20,29H,11,14-15H2,(H,27,30)/t20-/m0/s1
InChIKeyDCCNGIOWUDGKTC-FQEVSTJZSA-N
MW481.51 g/mol
LogP2.83
Rot. Bonds6

About N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide

N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 90085844) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
PubChem CID90085844
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC NameN-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@@H](CO)Oc3ccc(NC(=O)Cc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C24H20FN3O5S/c25-18-6-4-16(5-7-18)11-24(30)27-19-8-9-23-22(12-19)28(14-20(15-29)33-23)34(31,32)21-3-1-2-17(10-21)13-26/h1-10,12,20,29H,11,14-15H2,(H,27,30)/t20-/m0/s1
InChIKeyDCCNGIOWUDGKTC-FQEVSTJZSA-N
XLogP2.83
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 69283020
[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163337
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile
CID 158286386
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
[4-(4-fluorophenyl)sulfonyl-2-[(pyridin-3-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615977

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide (CID 90085844) is N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide is N#Cc1cccc(S(=O)(=O)N2C[C@@H](CO)Oc3ccc(NC(=O)Cc4ccc(F)cc4)cc32)c1.
What is the InChIKey of N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is DCCNGIOWUDGKTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-18-6-4-16(5-7-18)11-24(30)27-19-8-9-23-22(12-19)28(14-20(15-29)33-23)34(31,32)21-3-1-2-17(10-21)13-26/h1-10,12,20,29H,11,14-15H2,(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide?
N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 481.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 90085844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).