N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide

C17H17ClF3N3O3S2 — CID 2821309

IUPACN-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClF3N3O3S2/c1-27-13-2-4-14(5-3-13)29(25,26)23-28-8-6-24(7-9-28)16-15(18)10-12(11-22-16)17(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyATIPOMWZHISIAL-UHFFFAOYSA-N
MW467.92 g/mol
LogP3.77
Rot. Bonds4

About N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide

N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 2821309) has the molecular formula C17H17ClF3N3O3S2 and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide
PubChem CID2821309
Molecular FormulaC17H17ClF3N3O3S2
Molecular Weight467.92 g/mol
Exact Mass467.04
IUPAC NameN-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClF3N3O3S2/c1-27-13-2-4-14(5-3-13)29(25,26)23-28-8-6-24(7-9-28)16-15(18)10-12(11-22-16)17(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyATIPOMWZHISIAL-UHFFFAOYSA-N
XLogP3.77
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476492
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 26045740
7-Chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
CID 72704017
N-allyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476494
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane
CID 6735506
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 6737201
N-(5-chloropyridin-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 16489149
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 35312361
1-{4-[(4-Chlorophenyl)sulfanyl]-3,5,6-trifluoropyridin-2-yl}-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 4915911
5-Chloro-4-[(2,5-difluorophenyl)-(4-methoxyphenyl)sulfonylmethyl]pyridin-2-amine
CID 23114868
2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 44608691

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide (CID 2821309) is N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is ATIPOMWZHISIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3S2/c1-27-13-2-4-14(5-3-13)29(25,26)23-28-8-6-24(7-9-28)16-15(18)10-12(11-22-16)17(19,20)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide?
N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 467.92 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2821309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).