N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C22H23F2N3O3S2 — CID 4119245

IUPACN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H23F2N3O3S2/c1-3-27-20-18(24)12-16(23)13-19(20)31-22(27)25-21(28)15-4-6-17(7-5-15)32(29,30)26-10-8-14(2)9-11-26/h4-7,12-14H,3,8-11H2,1-2H3/b25-22-
InChIKeyJBGPYPZGZQJWMV-LVWGJNHUSA-N
MW479.57 g/mol
LogP4.16
Rot. Bonds4

About N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4119245) has the molecular formula C22H23F2N3O3S2 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4119245
Molecular FormulaC22H23F2N3O3S2
Molecular Weight479.57 g/mol
Exact Mass479.11
IUPAC NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H23F2N3O3S2/c1-3-27-20-18(24)12-16(23)13-19(20)31-22(27)25-21(28)15-4-6-17(7-5-15)32(29,30)26-10-8-14(2)9-11-26/h4-7,12-14H,3,8-11H2,1-2H3/b25-22-
InChIKeyJBGPYPZGZQJWMV-LVWGJNHUSA-N
XLogP4.16
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 4189274
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 42126702
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136586
4-(diethylsulfamoyl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 5112689
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 5152089
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42388170
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 4119245) is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is JBGPYPZGZQJWMV-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H23F2N3O3S2/c1-3-27-20-18(24)12-16(23)13-19(20)31-22(27)25-21(28)15-4-6-17(7-5-15)32(29,30)26-10-8-14(2)9-11-26/h4-7,12-14H,3,8-11H2,1-2H3/b25-22-.
What are the key properties of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 479.57 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4119245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).