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

C29H34N2O6S — CID 125064772

IUPAC(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C29H34N2O6S/c1-20-6-15-26-25(18-20)31(38(33,34)24-13-11-22(35-5)12-14-24)19-27(37-26)28(32)30-16-17-36-23-9-7-21(8-10-23)29(2,3)4/h6-15,18,27H,16-17,19H2,1-5H3,(H,30,32)/t27-/m1/s1
InChIKeyGJEMWKGTEHCIKB-HHHXNRCGSA-N
MW538.67 g/mol
LogP4.45
Rot. Bonds8

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

(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064772) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125064772
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C29H34N2O6S/c1-20-6-15-26-25(18-20)31(38(33,34)24-13-11-22(35-5)12-14-24)19-27(37-26)28(32)30-16-17-36-23-9-7-21(8-10-23)29(2,3)4/h6-15,18,27H,16-17,19H2,1-5H3,(H,30,32)/t27-/m1/s1
InChIKeyGJEMWKGTEHCIKB-HHHXNRCGSA-N
XLogP4.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-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

(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-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064740
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079431
6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240511
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065321
N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234448
(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-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071996
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252226

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064772) is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)Oc3ccc(C)cc32)cc1.
What is the InChIKey of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GJEMWKGTEHCIKB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-20-6-15-26-25(18-20)31(38(33,34)24-13-11-22(35-5)12-14-24)19-27(37-26)28(32)30-16-17-36-23-9-7-21(8-10-23)29(2,3)4/h6-15,18,27H,16-17,19H2,1-5H3,(H,30,32)/t27-/m1/s1.
What are the key properties of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).