N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C19H18FN3O3S2 — CID 37494431

IUPACN-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2s1
InChIInChI=1S/C19H18FN3O3S2/c1-22(19-21-15-6-2-3-7-16(15)27-19)18(24)13-8-9-14(20)17(12-13)28(25,26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyYBMUFEZBQFEREO-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.50
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 37494431) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID37494431
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2s1
InChIInChI=1S/C19H18FN3O3S2/c1-22(19-21-15-6-2-3-7-16(15)27-19)18(24)13-8-9-14(20)17(12-13)28(25,26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyYBMUFEZBQFEREO-UHFFFAOYSA-N
XLogP3.50
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 25469078
N-(1,3-benzothiazol-2-yl)-N,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55759058
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16546960
4-fluoro-N-(2-methoxyphenyl)-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55886733
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(4-bromo-2-chlorophenyl)-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 60575271
4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36997181
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32622153
N-(1,3-benzothiazol-2-yl)-N-methyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55510158
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 37494431) is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YBMUFEZBQFEREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-22(19-21-15-6-2-3-7-16(15)27-19)18(24)13-8-9-14(20)17(12-13)28(25,26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 37494431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).