4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H21ClF2N4O2S2 — CID 134585845

IUPAC4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F
InChIInChI=1S/C21H21ClF2N4O2S2/c1-13(15-7-14(3-4-17(15)23)10-28-5-2-6-28)26-19-9-18(24)20(8-16(19)22)32(29,30)27-21-11-31-12-25-21/h3-4,7-9,11-13,26-27H,2,5-6,10H2,1H3/t13-/m0/s1
InChIKeyJYEYDNUQQSHVRP-ZDUSSCGKSA-N
MW499.01 g/mol
LogP5.25
Rot. Bonds8

About 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585845) has the molecular formula C21H21ClF2N4O2S2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585845
Molecular FormulaC21H21ClF2N4O2S2
Molecular Weight499.01 g/mol
Exact Mass498.08
IUPAC Name4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F
InChIInChI=1S/C21H21ClF2N4O2S2/c1-13(15-7-14(3-4-17(15)23)10-28-5-2-6-28)26-19-9-18(24)20(8-16(19)22)32(29,30)27-21-11-31-12-25-21/h3-4,7-9,11-13,26-27H,2,5-6,10H2,1H3/t13-/m0/s1
InChIKeyJYEYDNUQQSHVRP-ZDUSSCGKSA-N
XLogP5.25
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585845) is 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F.
What is the InChIKey of 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is JYEYDNUQQSHVRP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S2/c1-13(15-7-14(3-4-17(15)23)10-28-5-2-6-28)26-19-9-18(24)20(8-16(19)22)32(29,30)27-21-11-31-12-25-21/h3-4,7-9,11-13,26-27H,2,5-6,10H2,1H3/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 499.01 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).