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

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

(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125085765) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID	125085765
Molecular Formula	C30H36N2O6S
Molecular Weight	552.69 g/mol
Exact Mass	552.23
IUPAC Name	(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILES	COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C(C)(C)C)cc32)cc1
InChI	InChI=1S/C30H36N2O6S/c1-20-8-7-9-26(21(20)2)37-17-16-31-29(33)28-19-32(39(34,35)24-13-11-23(36-6)12-14-24)25-18-22(30(3,4)5)10-15-27(25)38-28/h7-15,18,28H,16-17,19H2,1-6H3,(H,31,33)/t28-/m1/s1
InChIKey	UDTLFEXHEZDGRC-MUUNZHRXSA-N
XLogP	4.76
TPSA	94.17 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125085765) is (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UDTLFEXHEZDGRC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-20-8-7-9-26(21(20)2)37-17-16-31-29(33)28-19-32(39(34,35)24-13-11-23(36-6)12-14-24)25-18-22(30(3,4)5)10-15-27(25)38-28/h7-15,18,28H,16-17,19H2,1-6H3,(H,31,33)/t28-/m1/s1.

What are the key properties of (2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 552.69 g/mol, XLogP of 4.76, 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-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125085765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).