2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

C23H17Cl2F3N2O5S — CID 69282396

IUPAC2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@H](CO)O2)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N2O5S/c24-13-4-7-16(8-5-13)36(33,34)30-11-15(12-31)35-20-9-6-14(10-19(20)30)29-22(32)21-17(23(26,27)28)2-1-3-18(21)25/h1-10,15,31H,11-12H2,(H,29,32)/t15-/m1/s1
InChIKeyUHHXHIOSHHYLTR-OAHLLOKOSA-N
MW561.37 g/mol
LogP5.21
Rot. Bonds5

About 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (PubChem CID 69282396) has the molecular formula C23H17Cl2F3N2O5S and a molecular weight of 561.37 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
PubChem CID69282396
Molecular FormulaC23H17Cl2F3N2O5S
Molecular Weight561.37 g/mol
Exact Mass560.02
IUPAC Name2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@H](CO)O2)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N2O5S/c24-13-4-7-16(8-5-13)36(33,34)30-11-15(12-31)35-20-9-6-14(10-19(20)30)29-22(32)21-17(23(26,27)28)2-1-3-18(21)25/h1-10,15,31H,11-12H2,(H,29,32)/t15-/m1/s1
InChIKeyUHHXHIOSHHYLTR-OAHLLOKOSA-N
XLogP5.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574
2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 69283020
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085874
2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085840
N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
CID 69282347

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (CID 69282396) is 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@H](CO)O2)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is UHHXHIOSHHYLTR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5S/c24-13-4-7-16(8-5-13)36(33,34)30-11-15(12-31)35-20-9-6-14(10-19(20)30)29-22(32)21-17(23(26,27)28)2-1-3-18(21)25/h1-10,15,31H,11-12H2,(H,29,32)/t15-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 561.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 69282396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).