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

C22H25N3O3S2 — CID 42990017

IUPAC3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-10-7-9-16(15-17)22(26)25-14-8-12-19(25)21-23-18-11-5-6-13-20(18)29-21/h5-7,9-11,13,15,19H,3-4,8,12,14H2,1-2H3
InChIKeyDEDLXCQPCXRGOB-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.30
Rot. Bonds6

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

3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 42990017) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID42990017
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-10-7-9-16(15-17)22(26)25-14-8-12-19(25)21-23-18-11-5-6-13-20(18)29-21/h5-7,9-11,13,15,19H,3-4,8,12,14H2,1-2H3
InChIKeyDEDLXCQPCXRGOB-UHFFFAOYSA-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

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Related Compounds

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 41409836
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
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
6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 8008460
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 42990017) is 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is DEDLXCQPCXRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)17-10-7-9-16(15-17)22(26)25-14-8-12-19(25)21-23-18-11-5-6-13-20(18)29-21/h5-7,9-11,13,15,19H,3-4,8,12,14H2,1-2H3.
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
3-[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 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 42990017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).