N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide

C17H18N4O3S2 — CID 126807042

IUPACN-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S2(=O)CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-14-2-5-16(6-3-14)26(23,24)20-25(22)10-8-21(9-11-25)17-7-4-15(12-18)13-19-17/h2-7,13H,8-11H2,1H3
InChIKeyMDJCKCIPGAWDNB-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.94
Rot. Bonds3

About N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide

N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 126807042) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID126807042
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC NameN-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S2(=O)CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-14-2-5-16(6-3-14)26(23,24)20-25(22)10-8-21(9-11-25)17-7-4-15(12-18)13-19-17/h2-7,13H,8-11H2,1H3
InChIKeyMDJCKCIPGAWDNB-UHFFFAOYSA-N
XLogP1.94
TPSA103.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

1-(5-cyano-2-pyridinyl)-N-[ethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]piperidine-4-carboxamide
CID 155960481
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
4-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 110645062
6-(4-propan-2-ylpiperidin-1-yl)pyridine-3-carbonitrile
CID 58431342
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 43430337
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23763505
6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 24743685
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 51300711
6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645087
6-(4-piperidin-4-yloxypiperidin-1-yl)pyridine-3-carbonitrile
CID 69354590
6-(4-methylazepan-1-yl)pyridine-3-carbonitrile
CID 62045126

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide (CID 126807042) is N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S2(=O)CCN(c3ccc(C#N)cn3)CC2)cc1.
What is the InChIKey of N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is MDJCKCIPGAWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-14-2-5-16(6-3-14)26(23,24)20-25(22)10-8-21(9-11-25)17-7-4-15(12-18)13-19-17/h2-7,13H,8-11H2,1H3.
What are the key properties of N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide?
N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 126807042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).