6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O4S2 — CID 43922531

IUPAC6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1C)O2
InChIInChI=1S/C25H26N2O4S2/c1-17-9-12-23-22(13-17)27(33(3,29)30)15-24(31-23)25(28)26-21-11-10-19(14-18(21)2)16-32-20-7-5-4-6-8-20/h4-14,24H,15-16H2,1-3H3,(H,26,28)
InChIKeyNECJJTNXBAJHGN-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.76
Rot. Bonds6

About 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43922531) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43922531
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Name6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1C)O2
InChIInChI=1S/C25H26N2O4S2/c1-17-9-12-23-22(13-17)27(33(3,29)30)15-24(31-23)25(28)26-21-11-10-19(14-18(21)2)16-32-20-7-5-4-6-8-20/h4-14,24H,15-16H2,1-3H3,(H,26,28)
InChIKeyNECJJTNXBAJHGN-UHFFFAOYSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922490
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923873
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602
(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93488326
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43922531) is 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1C)O2.
What is the InChIKey of 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NECJJTNXBAJHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-17-9-12-23-22(13-17)27(33(3,29)30)15-24(31-23)25(28)26-21-11-10-19(14-18(21)2)16-32-20-7-5-4-6-8-20/h4-14,24H,15-16H2,1-3H3,(H,26,28).
What are the key properties of 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43922531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).