(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O6S — CID 125048868

IUPAC(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1)c1ccc(OC)c(C)c1
InChIInChI=1S/C28H32N2O6S/c1-6-23(20-8-14-25(35-5)19(3)16-20)29-28(31)27-17-30(24-15-18(2)7-13-26(24)36-27)37(32,33)22-11-9-21(34-4)10-12-22/h7-16,23,27H,6,17H2,1-5H3,(H,29,31)/t23-,27-/m1/s1
InChIKeyAAVZUYOJBADQEN-YIXXDRMTSA-N
MW524.64 g/mol
LogP4.54
Rot. Bonds8

About (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125048868) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125048868
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1)c1ccc(OC)c(C)c1
InChIInChI=1S/C28H32N2O6S/c1-6-23(20-8-14-25(35-5)19(3)16-20)29-28(31)27-17-30(24-15-18(2)7-13-26(24)36-27)37(32,33)22-11-9-21(34-4)10-12-22/h7-16,23,27H,6,17H2,1-5H3,(H,29,31)/t23-,27-/m1/s1
InChIKeyAAVZUYOJBADQEN-YIXXDRMTSA-N
XLogP4.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125048868) is (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1)c1ccc(OC)c(C)c1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AAVZUYOJBADQEN-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-6-23(20-8-14-25(35-5)19(3)16-20)29-28(31)27-17-30(24-15-18(2)7-13-26(24)36-27)37(32,33)22-11-9-21(34-4)10-12-22/h7-16,23,27H,6,17H2,1-5H3,(H,29,31)/t23-,27-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125048868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).