5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H24ClFN4O2S2 — CID 172777967

IUPAC5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(c1ccccc1)N1CC[C@H](N(C)c2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H24ClFN4O2S2/c1-15(16-6-4-3-5-7-16)28-9-8-17(12-28)27(2)20-11-19(24)21(10-18(20)23)32(29,30)26-22-13-31-14-25-22/h3-7,10-11,13-15,17,26H,8-9,12H2,1-2H3/t15?,17-/m0/s1
InChIKeyNWBFWFRORVSRPE-LWKPJOBUSA-N
MW495.05 g/mol
LogP5.01
Rot. Bonds7

About 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 172777967) has the molecular formula C22H24ClFN4O2S2 and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID172777967
Molecular FormulaC22H24ClFN4O2S2
Molecular Weight495.05 g/mol
Exact Mass494.10
IUPAC Name5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(c1ccccc1)N1CC[C@H](N(C)c2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H24ClFN4O2S2/c1-15(16-6-4-3-5-7-16)28-9-8-17(12-28)27(2)20-11-19(24)21(10-18(20)23)32(29,30)26-22-13-31-14-25-22/h3-7,10-11,13-15,17,26H,8-9,12H2,1-2H3/t15?,17-/m0/s1
InChIKeyNWBFWFRORVSRPE-LWKPJOBUSA-N
XLogP5.01
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 172777967) is 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC(c1ccccc1)N1CC[C@H](N(C)c2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is NWBFWFRORVSRPE-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H24ClFN4O2S2/c1-15(16-6-4-3-5-7-16)28-9-8-17(12-28)27(2)20-11-19(24)21(10-18(20)23)32(29,30)26-22-13-31-14-25-22/h3-7,10-11,13-15,17,26H,8-9,12H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 495.05 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 172777967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).