4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

C21H21N3O4S2 — CID 26007424

IUPAC4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-14(25)15-8-10-16(11-9-15)30(27,28)22-13-20(26)24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)29-21/h2-3,5,7-11,18,22H,4,6,12-13H2,1H3/t18-/m1/s1
InChIKeyHGKMJIRYPGWKCX-GOSISDBHSA-N
MW443.55 g/mol
LogP3.14
Rot. Bonds6

About 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 26007424) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID26007424
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-14(25)15-8-10-16(11-9-15)30(27,28)22-13-20(26)24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)29-21/h2-3,5,7-11,18,22H,4,6,12-13H2,1H3/t18-/m1/s1
InChIKeyHGKMJIRYPGWKCX-GOSISDBHSA-N
XLogP3.14
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55329207
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 41083351
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 41153157
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 26007424) is 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is HGKMJIRYPGWKCX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-14(25)15-8-10-16(11-9-15)30(27,28)22-13-20(26)24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)29-21/h2-3,5,7-11,18,22H,4,6,12-13H2,1H3/t18-/m1/s1.
What are the key properties of 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 443.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 26007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).