(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C17H17NO3S2 — CID 95980284

IUPAC(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESC[S@@](=O)Cc1cccc(NC(=O)[C@H]2CSc3ccccc3O2)c1
InChIInChI=1S/C17H17NO3S2/c1-23(20)11-12-5-4-6-13(9-12)18-17(19)15-10-22-16-8-3-2-7-14(16)21-15/h2-9,15H,10-11H2,1H3,(H,18,19)/t15-,23-/m1/s1
InChIKeyNWSRYJXSCDTSFA-IQMFZBJNSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds4

About (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 95980284) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID95980284
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESC[S@@](=O)Cc1cccc(NC(=O)[C@H]2CSc3ccccc3O2)c1
InChIInChI=1S/C17H17NO3S2/c1-23(20)11-12-5-4-6-13(9-12)18-17(19)15-10-22-16-8-3-2-7-14(16)21-15/h2-9,15H,10-11H2,1H3,(H,18,19)/t15-,23-/m1/s1
InChIKeyNWSRYJXSCDTSFA-IQMFZBJNSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 94819284
N-[3-(methylsulfinylmethyl)phenyl]piperidine-2-carboxamide
CID 119327470
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114307272
2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-4H-chromene-3-carboxamide
CID 71866761
2-methyl-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-4H-chromene-3-carboxamide
CID 95928350
3-amino-N-[3-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119790385
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
2-(2-methylphenyl)-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]acetamide
CID 96551003
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
N-[3-(methylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327480
(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 97010182
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 95980284) is (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is C[S@@](=O)Cc1cccc(NC(=O)[C@H]2CSc3ccccc3O2)c1.
What is the InChIKey of (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is NWSRYJXSCDTSFA-IQMFZBJNSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-23(20)11-12-5-4-6-13(9-12)18-17(19)15-10-22-16-8-3-2-7-14(16)21-15/h2-9,15H,10-11H2,1H3,(H,18,19)/t15-,23-/m1/s1.
What are the key properties of (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 95980284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).