4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C22H25N3O3S2 — CID 26665047

IUPAC4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-13-11-16(12-14-17)22(26)25-15-7-9-19(25)21-23-18-8-5-6-10-20(18)29-21/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3/t19-/m1/s1
InChIKeySSKMUTDRADPPQS-LJQANCHMSA-N
MW443.59 g/mol
LogP4.30
Rot. Bonds6

About 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 26665047) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID26665047
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-13-11-16(12-14-17)22(26)25-15-7-9-19(25)21-23-18-8-5-6-10-20(18)29-21/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3/t19-/m1/s1
InChIKeySSKMUTDRADPPQS-LJQANCHMSA-N
XLogP4.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 41083351
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
N,N-diethyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51152885
6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 8008460
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 26007424

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 26665047) is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SSKMUTDRADPPQS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-13-11-16(12-14-17)22(26)25-15-7-9-19(25)21-23-18-8-5-6-10-20(18)29-21/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 26665047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).