[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone

C14H18N2O5S — CID 124568979

IUPAC[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H18N2O5S/c1-9-8-12(16(18)19)4-5-13(9)14(17)15-6-7-22(20,21)11(3)10(15)2/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m0/s1
InChIKeySPSSEVDWYHYTSW-QWRGUYRKSA-N
MW326.37 g/mol
LogP1.55
Rot. Bonds2

About [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone

[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 124568979) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID124568979
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H18N2O5S/c1-9-8-12(16(18)19)4-5-13(9)14(17)15-6-7-22(20,21)11(3)10(15)2/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m0/s1
InChIKeySPSSEVDWYHYTSW-QWRGUYRKSA-N
XLogP1.55
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120570541
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883164
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119252038
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone (CID 124568979) is [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is SPSSEVDWYHYTSW-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9-8-12(16(18)19)4-5-13(9)14(17)15-6-7-22(20,21)11(3)10(15)2/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone?
[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 326.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 124568979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).