N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide

C19H20FN4O3S2+ — CID 2483488

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
SMILESC[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(F)cc4s3)c2)CC1
InChIInChI=1S/C19H19FN4O3S2/c1-23-7-9-24(10-8-23)29(26,27)15-4-2-3-13(11-15)18(25)22-19-21-16-6-5-14(20)12-17(16)28-19/h2-6,11-12H,7-10H2,1H3,(H,21,22,25)/p+1
InChIKeySDCYUOGTAHLEFK-UHFFFAOYSA-O
MW435.53 g/mol
LogP1.21
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide (PubChem CID 2483488) has the molecular formula C19H20FN4O3S2+ and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
PubChem CID2483488
Molecular FormulaC19H20FN4O3S2+
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
SMILESC[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(F)cc4s3)c2)CC1
InChIInChI=1S/C19H19FN4O3S2/c1-23-7-9-24(10-8-23)29(26,27)15-4-2-3-13(11-15)18(25)22-19-21-16-6-5-14(20)12-17(16)28-19/h2-6,11-12H,7-10H2,1H3,(H,21,22,25)/p+1
InChIKeySDCYUOGTAHLEFK-UHFFFAOYSA-O
XLogP1.21
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 16548125
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2332761
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 31527634
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide (CID 2483488) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide is C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(F)cc4s3)c2)CC1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The InChIKey is SDCYUOGTAHLEFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O3S2/c1-23-7-9-24(10-8-23)29(26,27)15-4-2-3-13(11-15)18(25)22-19-21-16-6-5-14(20)12-17(16)28-19/h2-6,11-12H,7-10H2,1H3,(H,21,22,25)/p+1.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide has a molecular weight of 435.53 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2483488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).