3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H21ClFN5O2S2 — CID 129136246

IUPAC3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCNC1CCN(c2c(F)cccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C20H21ClFN5O2S2/c1-23-13-7-8-27(10-13)20-16(22)3-2-4-18(20)25-17-6-5-14(9-15(17)21)31(28,29)26-19-11-30-12-24-19/h2-6,9,11-13,23,25-26H,7-8,10H2,1H3
InChIKeyRAYTYAJVBWEEBK-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.28
Rot. Bonds7

About 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129136246) has the molecular formula C20H21ClFN5O2S2 and a molecular weight of 482.01 g/mol. Its IUPAC name is 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID129136246
Molecular FormulaC20H21ClFN5O2S2
Molecular Weight482.01 g/mol
Exact Mass481.08
IUPAC Name3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCNC1CCN(c2c(F)cccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C20H21ClFN5O2S2/c1-23-13-7-8-27(10-13)20-16(22)3-2-4-18(20)25-17-6-5-14(9-15(17)21)31(28,29)26-19-11-30-12-24-19/h2-6,9,11-13,23,25-26H,7-8,10H2,1H3
InChIKeyRAYTYAJVBWEEBK-UHFFFAOYSA-N
XLogP4.28
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325235
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135213
3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 148875189
5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146421693
5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136256
N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 129136298
N-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 97052502
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325379
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129136246) is 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CNC1CCN(c2c(F)cccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is RAYTYAJVBWEEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S2/c1-23-13-7-8-27(10-13)20-16(22)3-2-4-18(20)25-17-6-5-14(9-15(17)21)31(28,29)26-19-11-30-12-24-19/h2-6,9,11-13,23,25-26H,7-8,10H2,1H3.
What are the key properties of 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 482.01 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129136246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).