(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine

C18H19N3O4S2 — CID 7537371

IUPAC(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine
SMILESCC1=C(C)C/[S@](=N\c2cccc([N+](=O)[O-])c2)N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H19N3O4S2/c1-14-12-20(27(24,25)18-9-4-3-5-10-18)26(13-15(14)2)19-16-7-6-8-17(11-16)21(22)23/h3-11H,12-13H2,1-2H3/t26-/m1/s1
InChIKeyAEMBIRNUNWZLNJ-AREMUKBSSA-N
MW405.50 g/mol
LogP3.98
Rot. Bonds4

About (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine

(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine (PubChem CID 7537371) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine.

Molecular Properties

Compound Name(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine
PubChem CID7537371
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine
SMILESCC1=C(C)C/[S@](=N\c2cccc([N+](=O)[O-])c2)N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H19N3O4S2/c1-14-12-20(27(24,25)18-9-4-3-5-10-18)26(13-15(14)2)19-16-7-6-8-17(11-16)21(22)23/h3-11H,12-13H2,1-2H3/t26-/m1/s1
InChIKeyAEMBIRNUNWZLNJ-AREMUKBSSA-N
XLogP3.98
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-nitrophenyl)diazene
CID 10858607
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(3-nitrophenyl)-1-pyrrolidin-1-ylmethanimine
CID 523921
1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium
CID 101181308
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
silver 3-nitrobenzenesulfonate
CID 139842266
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
3-nitrobenzenesulfonic acid
CID 7387
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine?
The IUPAC name of (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine (CID 7537371) is (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine.
What is the SMILES notation for (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine?
The canonical SMILES for (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine is CC1=C(C)C/[S@](=N\c2cccc([N+](=O)[O-])c2)N(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine?
The InChIKey is AEMBIRNUNWZLNJ-AREMUKBSSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-14-12-20(27(24,25)18-9-4-3-5-10-18)26(13-15(14)2)19-16-7-6-8-17(11-16)21(22)23/h3-11H,12-13H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine?
(1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine has a molecular weight of 405.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(benzenesulfonyl)-4,5-dimethyl-1-(3-nitrophenyl)imino-3,6-dihydrothiazine is sourced from PubChem (CID 7537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).