(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C24H25FN2O4S2 — CID 86581832

IUPAC(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIInChI=1S/C24H25FN2O4S2/c1-17-8-13-24(18-6-4-3-5-7-18)33(30,31)27(17)16-20-10-9-19(14-22(20)25)23-12-11-21(15-26-23)32(2,28)29/h3-7,9-12,14-15,17,24H,8,13,16H2,1-2H3/t17-,24?/m0/s1
InChIKeyMNDIMRBFEGFNNG-KEJDIYNNSA-N
MW488.61 g/mol
LogP4.35
Rot. Bonds5

About (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 86581832) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID86581832
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIInChI=1S/C24H25FN2O4S2/c1-17-8-13-24(18-6-4-3-5-7-18)33(30,31)27(17)16-20-10-9-19(14-22(20)25)23-12-11-21(15-26-23)32(2,28)29/h3-7,9-12,14-15,17,24H,8,13,16H2,1-2H3/t17-,24?/m0/s1
InChIKeyMNDIMRBFEGFNNG-KEJDIYNNSA-N
XLogP4.35
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 86581832) is (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1F.
What is the InChIKey of (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is MNDIMRBFEGFNNG-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-17-8-13-24(18-6-4-3-5-7-18)33(30,31)27(17)16-20-10-9-19(14-22(20)25)23-12-11-21(15-26-23)32(2,28)29/h3-7,9-12,14-15,17,24H,8,13,16H2,1-2H3/t17-,24?/m0/s1.
What are the key properties of (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 488.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 86581832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).