2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H37ClN2O6S — CID 90380403

IUPAC2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3Cl)NCCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C31H37ClN2O6S/c1-16-9-10-20(15-17(16)2)23-18(3)24(21-11-12-22-28(26(21)32)33-13-14-39-22)25(19(4)27(23)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36)
InChIKeyBESMTZOXOSZZQQ-UHFFFAOYSA-N
MW601.17 g/mol
LogP7.02
Rot. Bonds7

About 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380403) has the molecular formula C31H37ClN2O6S and a molecular weight of 601.17 g/mol. Its IUPAC name is 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380403
Molecular FormulaC31H37ClN2O6S
Molecular Weight601.17 g/mol
Exact Mass600.21
IUPAC Name2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3Cl)NCCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C31H37ClN2O6S/c1-16-9-10-20(15-17(16)2)23-18(3)24(21-11-12-22-28(26(21)32)33-13-14-39-22)25(19(4)27(23)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36)
InChIKeyBESMTZOXOSZZQQ-UHFFFAOYSA-N
XLogP7.02
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380403) is 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc4c(c3Cl)NCCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.
What is the InChIKey of 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BESMTZOXOSZZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O6S/c1-16-9-10-20(15-17(16)2)23-18(3)24(21-11-12-22-28(26(21)32)33-13-14-39-22)25(19(4)27(23)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36).
What are the key properties of 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 601.17 g/mol, XLogP of 7.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).