2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C28H28ClNO5S — CID 58064395

IUPAC2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4S(=O)(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClNO5S/c29-24-3-1-2-4-27(24)36(33,34)30-15-16-35-26-18-23(13-14-25(26)30)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(31)32/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,32)
InChIKeyUAQBCUWPSFBWKA-UHFFFAOYSA-N
MW526.05 g/mol
LogP6.34
Rot. Bonds6

About 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064395) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064395
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Name2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4S(=O)(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClNO5S/c29-24-3-1-2-4-27(24)36(33,34)30-15-16-35-26-18-23(13-14-25(26)30)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(31)32/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,32)
InChIKeyUAQBCUWPSFBWKA-UHFFFAOYSA-N
XLogP6.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]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-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064395) is 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4S(=O)(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is UAQBCUWPSFBWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c29-24-3-1-2-4-27(24)36(33,34)30-15-16-35-26-18-23(13-14-25(26)30)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(31)32/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,32).
What are the key properties of 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 526.05 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).