N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C21H21N3O5S2 — CID 43937170

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13-4-2-3-9-24(13)31(26,27)15-7-5-14(6-8-15)20(25)23-21-22-16-10-17-18(29-12-28-17)11-19(16)30-21/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,22,23,25)
InChIKeyQIDVQUNYMAYTOU-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.84
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43937170) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43937170
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13-4-2-3-9-24(13)31(26,27)15-7-5-14(6-8-15)20(25)23-21-22-16-10-17-18(29-12-28-17)11-19(16)30-21/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,22,23,25)
InChIKeyQIDVQUNYMAYTOU-UHFFFAOYSA-N
XLogP3.84
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8701103
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide
CID 41148959
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16823108
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41066616
4-(diethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 22581313
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 23795595
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16825438
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930725
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850523

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 43937170) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QIDVQUNYMAYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13-4-2-3-9-24(13)31(26,27)15-7-5-14(6-8-15)20(25)23-21-22-16-10-17-18(29-12-28-17)11-19(16)30-21/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,22,23,25).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43937170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).