(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine

C18H18N2O4S3 — CID 132934582

IUPAC(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine
SMILESCS(=O)(=O)N1/C=C(/c2ccccc2)SCCSC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S3/c1-27(23,24)19-13-17(14-5-3-2-4-6-14)25-11-12-26-18(19)15-7-9-16(10-8-15)20(21)22/h2-10,13,18H,11-12H2,1H3/b17-13-
InChIKeyGEQFFJRKWLYPCI-LGMDPLHJSA-N
MW422.55 g/mol
LogP4.33
Rot. Bonds4

About (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine

(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine (PubChem CID 132934582) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine.

Molecular Properties

Compound Name(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine
PubChem CID132934582
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC Name(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine
SMILESCS(=O)(=O)N1/C=C(/c2ccccc2)SCCSC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S3/c1-27(23,24)19-13-17(14-5-3-2-4-6-14)25-11-12-26-18(19)15-7-9-16(10-8-15)20(21)22/h2-10,13,18H,11-12H2,1H3/b17-13-
InChIKeyGEQFFJRKWLYPCI-LGMDPLHJSA-N
XLogP4.33
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329683
(2S)-3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 7014423
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
CID 122329799
(2S)-2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2055915
2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2877097
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342
4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
CID 122329815
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071032
(1R)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071033

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine?
The IUPAC name of (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine (CID 132934582) is (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine.
What is the SMILES notation for (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine?
The canonical SMILES for (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine is CS(=O)(=O)N1/C=C(/c2ccccc2)SCCSC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine?
The InChIKey is GEQFFJRKWLYPCI-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-27(23,24)19-13-17(14-5-3-2-4-6-14)25-11-12-26-18(19)15-7-9-16(10-8-15)20(21)22/h2-10,13,18H,11-12H2,1H3/b17-13-.
What are the key properties of (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine?
(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine has a molecular weight of 422.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine is sourced from PubChem (CID 132934582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).