N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

C15H17N3O3S2 — CID 146210339

IUPACN-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H17N3O3S2/c1-2-23(20,21)16-9-11-7-8-18(10-11)15(19)14-17-12-5-3-4-6-13(12)22-14/h2-6,11,16H,1,7-10H2
InChIKeyGAJIASKVJZTGOB-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.82
Rot. Bonds5

About N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146210339) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146210339
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC NameN-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H17N3O3S2/c1-2-23(20,21)16-9-11-7-8-18(10-11)15(19)14-17-12-5-3-4-6-13(12)22-14/h2-6,11,16H,1,7-10H2
InChIKeyGAJIASKVJZTGOB-UHFFFAOYSA-N
XLogP1.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210341
N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211405
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
N-[[1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211753
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211914
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541500
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146210339) is N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCC1CCN(C(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is GAJIASKVJZTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-2-23(20,21)16-9-11-7-8-18(10-11)15(19)14-17-12-5-3-4-6-13(12)22-14/h2-6,11,16H,1,7-10H2.
What are the key properties of N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).