N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

C19H16F3N3O3S2 — CID 4172951

IUPACN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3S2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-18-23-15-7-6-14(11-16(15)29-18)30(27,28)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H,23,24,26)
InChIKeyRIYYLKZWZRUOKU-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.35
Rot. Bonds4

About N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 4172951) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID4172951
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3S2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-18-23-15-7-6-14(11-16(15)29-18)30(27,28)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H,23,24,26)
InChIKeyRIYYLKZWZRUOKU-UHFFFAOYSA-N
XLogP4.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 154806721
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098

Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 4172951) is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is RIYYLKZWZRUOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-18-23-15-7-6-14(11-16(15)29-18)30(27,28)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H,23,24,26).
What are the key properties of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 455.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4172951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).