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

C24H24N2O4S2 — CID 43922490

IUPAC6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1)O2
InChIInChI=1S/C24H24N2O4S2/c1-17-8-13-22-21(14-17)26(32(2,28)29)15-23(30-22)24(27)25-19-11-9-18(10-12-19)16-31-20-6-4-3-5-7-20/h3-14,23H,15-16H2,1-2H3,(H,25,27)
InChIKeyGAWBMNIORXABLV-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.45
Rot. Bonds6

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

6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43922490) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43922490
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1)O2
InChIInChI=1S/C24H24N2O4S2/c1-17-8-13-22-21(14-17)26(32(2,28)29)15-23(30-22)24(27)25-19-11-9-18(10-12-19)16-31-20-6-4-3-5-7-20/h3-14,23H,15-16H2,1-2H3,(H,25,27)
InChIKeyGAWBMNIORXABLV-UHFFFAOYSA-N
XLogP4.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93488326
6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922531
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348
(2R)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072418
(2S)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505795
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43922490) is 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(CSc3ccccc3)cc1)O2.
What is the InChIKey of 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GAWBMNIORXABLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-17-8-13-22-21(14-17)26(32(2,28)29)15-23(30-22)24(27)25-19-11-9-18(10-12-19)16-31-20-6-4-3-5-7-20/h3-14,23H,15-16H2,1-2H3,(H,25,27).
What are the key properties of 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43922490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).