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

C21H23N3O3S2 — CID 2464324

IUPACN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-3-24(21-22-19-15(2)8-6-11-18(19)28-21)20(25)16-9-7-10-17(14-16)29(26,27)23-12-4-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyFOXUZCZHSHVTIS-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.06
Rot. Bonds5

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

N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2464324) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2464324
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-3-24(21-22-19-15(2)8-6-11-18(19)28-21)20(25)16-9-7-10-17(14-16)29(26,27)23-12-4-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyFOXUZCZHSHVTIS-UHFFFAOYSA-N
XLogP4.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16831086
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-ethyl-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 109063269
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41167603
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2464324) is N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2c(C)cccc2s1.
What is the InChIKey of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FOXUZCZHSHVTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-24(21-22-19-15(2)8-6-11-18(19)28-21)20(25)16-9-7-10-17(14-16)29(26,27)23-12-4-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3.
What are the key properties of N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2464324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).