3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H26ClN5O2S2 — CID 148875189

IUPAC3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1
InChIInChI=1S/C22H26ClN5O2S2/c1-15-4-6-20(21(10-15)28-9-8-16(12-28)27(2)3)25-19-7-5-17(11-18(19)23)32(29,30)26-22-13-31-14-24-22/h4-7,10-11,13-14,16,25-26H,8-9,12H2,1-3H3/t16-/m0/s1
InChIKeyPBYUCCPCZHDBKQ-INIZCTEOSA-N
MW492.07 g/mol
LogP4.79
Rot. Bonds7

About 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 148875189) has the molecular formula C22H26ClN5O2S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID148875189
Molecular FormulaC22H26ClN5O2S2
Molecular Weight492.07 g/mol
Exact Mass491.12
IUPAC Name3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1
InChIInChI=1S/C22H26ClN5O2S2/c1-15-4-6-20(21(10-15)28-9-8-16(12-28)27(2)3)25-19-7-5-17(11-18(19)23)32(29,30)26-22-13-31-14-24-22/h4-7,10-11,13-14,16,25-26H,8-9,12H2,1-3H3/t16-/m0/s1
InChIKeyPBYUCCPCZHDBKQ-INIZCTEOSA-N
XLogP4.79
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide 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

5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325235
3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136246
N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine
CID 155016603
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857
1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone
CID 155016649
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385
3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 177006118
5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136297
5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 148875189) is 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is Cc1ccc(Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1.
What is the InChIKey of 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PBYUCCPCZHDBKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN5O2S2/c1-15-4-6-20(21(10-15)28-9-8-16(12-28)27(2)3)25-19-7-5-17(11-18(19)23)32(29,30)26-22-13-31-14-24-22/h4-7,10-11,13-14,16,25-26H,8-9,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 492.07 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 148875189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).