(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O4S2 — CID 93491095

IUPAC(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-14-4-7-16(8-5-14)27-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)26-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyFNZOJBCZKXKGBR-LJQANCHMSA-N
MW420.56 g/mol
LogP2.74
Rot. Bonds6

About (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93491095) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93491095
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-14-4-7-16(8-5-14)27-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)26-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyFNZOJBCZKXKGBR-LJQANCHMSA-N
XLogP2.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098392
(2S)-6-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491126
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235831
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922490

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93491095) is (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(SCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FNZOJBCZKXKGBR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14-4-7-16(8-5-14)27-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)26-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93491095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).