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

C20H21ClFN5O2S2 — CID 135325244

IUPAC5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCNC1CCN(c2ccccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C20H21ClFN5O2S2/c1-23-13-6-7-27(10-13)18-5-3-2-4-16(18)25-17-9-15(22)19(8-14(17)21)31(28,29)26-20-11-30-12-24-20/h2-5,8-9,11-13,23,25-26H,6-7,10H2,1H3
InChIKeySGUPKIRVVDCQRR-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.28
Rot. Bonds7

About 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 135325244) has the molecular formula C20H21ClFN5O2S2 and a molecular weight of 482.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID135325244
Molecular FormulaC20H21ClFN5O2S2
Molecular Weight482.01 g/mol
Exact Mass481.08
IUPAC Name5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCNC1CCN(c2ccccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C20H21ClFN5O2S2/c1-23-13-6-7-27(10-13)18-5-3-2-4-16(18)25-17-9-15(22)19(8-14(17)21)31(28,29)26-20-11-30-12-24-20/h2-5,8-9,11-13,23,25-26H,6-7,10H2,1H3
InChIKeySGUPKIRVVDCQRR-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 135325244) is 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CNC1CCN(c2ccccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is SGUPKIRVVDCQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S2/c1-23-13-6-7-27(10-13)18-5-3-2-4-16(18)25-17-9-15(22)19(8-14(17)21)31(28,29)26-20-11-30-12-24-20/h2-5,8-9,11-13,23,25-26H,6-7,10H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[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 5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 135325244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).