(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine

C14H17F2N3O4S2 — CID 130435249

IUPAC(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
SMILESCC1[C@@](C)(S(C)(=O)=O)SC(N)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C14H17F2N3O4S2/c1-7-13(2,18-12(17)24-14(7,3)25(4,22)23)9-5-8(19(20)21)6-10(15)11(9)16/h5-7H,1-4H3,(H2,17,18)/t7?,13-,14+/m0/s1
InChIKeyQMSCMYJFJMUWJZ-CPPBKLTOSA-N
MW393.44 g/mol
LogP2.55
Rot. Bonds3

About (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine

(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine (PubChem CID 130435249) has the molecular formula C14H17F2N3O4S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
PubChem CID130435249
Molecular FormulaC14H17F2N3O4S2
Molecular Weight393.44 g/mol
Exact Mass393.06
IUPAC Name(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
SMILESCC1[C@@](C)(S(C)(=O)=O)SC(N)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C14H17F2N3O4S2/c1-7-13(2,18-12(17)24-14(7,3)25(4,22)23)9-5-8(19(20)21)6-10(15)11(9)16/h5-7H,1-4H3,(H2,17,18)/t7?,13-,14+/m0/s1
InChIKeyQMSCMYJFJMUWJZ-CPPBKLTOSA-N
XLogP2.55
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate
CID 140701880
[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl-tert-butylcarbamic acid
CID 118865794
(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol
CID 118884740
(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
CID 130435304
(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126488031
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865986
[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
CID 118871902
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118871865
4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine
CID 67622400
2-fluoro-3-methyl-5-nitroaniline
CID 130935349

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine (CID 130435249) is (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine is CC1[C@@](C)(S(C)(=O)=O)SC(N)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F.
What is the InChIKey of (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The InChIKey is QMSCMYJFJMUWJZ-CPPBKLTOSA-N. The full InChI is InChI=1S/C14H17F2N3O4S2/c1-7-13(2,18-12(17)24-14(7,3)25(4,22)23)9-5-8(19(20)21)6-10(15)11(9)16/h5-7H,1-4H3,(H2,17,18)/t7?,13-,14+/m0/s1.
What are the key properties of (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine has a molecular weight of 393.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 130435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).