(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31ClN2O6S — CID 125064740

IUPAC(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C28H31ClN2O6S/c1-28(2,3)19-5-14-25-24(17-19)31(38(33,34)23-12-10-21(35-4)11-13-23)18-26(37-25)27(32)30-15-16-36-22-8-6-20(29)7-9-22/h5-14,17,26H,15-16,18H2,1-4H3,(H,30,32)/t26-/m1/s1
InChIKeyFEFYXCSTYFNSNM-AREMUKBSSA-N
MW559.08 g/mol
LogP4.80
Rot. Bonds8

About (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064740) has the molecular formula C28H31ClN2O6S and a molecular weight of 559.08 g/mol. Its IUPAC name is (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125064740
Molecular FormulaC28H31ClN2O6S
Molecular Weight559.08 g/mol
Exact Mass558.16
IUPAC Name(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C28H31ClN2O6S/c1-28(2,3)19-5-14-25-24(17-19)31(38(33,34)23-12-10-21(35-4)11-13-23)18-26(37-25)27(32)30-15-16-36-22-8-6-20(29)7-9-22/h5-14,17,26H,15-16,18H2,1-4H3,(H,30,32)/t26-/m1/s1
InChIKeyFEFYXCSTYFNSNM-AREMUKBSSA-N
XLogP4.80
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.08
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide 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

6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240511
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064772
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064240
(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085765
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071883
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070863
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070862
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234505
4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240502
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
(2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072015

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064740) is (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FEFYXCSTYFNSNM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31ClN2O6S/c1-28(2,3)19-5-14-25-24(17-19)31(38(33,34)23-12-10-21(35-4)11-13-23)18-26(37-25)27(32)30-15-16-36-22-8-6-20(29)7-9-22/h5-14,17,26H,15-16,18H2,1-4H3,(H,30,32)/t26-/m1/s1.
What are the key properties of (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 559.08 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).