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

C20H21N3O3S2 — CID 34189725

IUPACN-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S2/c1-2-23(20-21-17-7-3-4-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-13-5-6-14-22/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeySRWNILKETATEMA-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.75
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 34189725) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID34189725
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S2/c1-2-23(20-21-17-7-3-4-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-13-5-6-14-22/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeySRWNILKETATEMA-UHFFFAOYSA-N
XLogP3.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16600618
N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfonyl)-N-ethylbenzamide
CID 18193276
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43985891
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide (CID 34189725) is N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide is CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SRWNILKETATEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-23(20-21-17-7-3-4-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-13-5-6-14-22/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.75, 5 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)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 34189725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).