N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C19H17N3O5S2 — CID 41235325

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H17N3O5S2/c23-18(12-3-5-13(6-4-12)29(24,25)22-7-1-2-8-22)21-19-20-14-9-15-16(27-11-26-15)10-17(14)28-19/h3-6,9-10H,1-2,7-8,11H2,(H,20,21,23)
InChIKeyXWSJUHMADSUINU-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.06
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41235325) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41235325
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H17N3O5S2/c23-18(12-3-5-13(6-4-12)29(24,25)22-7-1-2-8-22)21-19-20-14-9-15-16(27-11-26-15)10-17(14)28-19/h3-6,9-10H,1-2,7-8,11H2,(H,20,21,23)
InChIKeyXWSJUHMADSUINU-UHFFFAOYSA-N
XLogP3.06
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.06
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-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide
CID 41148959
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
4-(diethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 22581313
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2332761
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2361843
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41235325) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XWSJUHMADSUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c23-18(12-3-5-13(6-4-12)29(24,25)22-7-1-2-8-22)21-19-20-14-9-15-16(27-11-26-15)10-17(14)28-19/h3-6,9-10H,1-2,7-8,11H2,(H,20,21,23).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 431.50 g/mol, XLogP of 3.06, 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-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).