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

C18H22ClFN4O2S2 — CID 134477177

IUPAC5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F
InChIInChI=1S/C18H22ClFN4O2S2/c19-13-9-16(28(25,26)23-17-21-5-8-27-17)14(20)10-15(13)22-11-18(3-4-18)12-24-6-1-2-7-24/h5,8-10,22H,1-4,6-7,11-12H2,(H,21,23)
InChIKeyXQNPGEXHLFHSFB-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.02
Rot. Bonds8

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

5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477177) has the molecular formula C18H22ClFN4O2S2 and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477177
Molecular FormulaC18H22ClFN4O2S2
Molecular Weight444.99 g/mol
Exact Mass444.09
IUPAC Name5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F
InChIInChI=1S/C18H22ClFN4O2S2/c19-13-9-16(28(25,26)23-17-21-5-8-27-17)14(20)10-15(13)22-11-18(3-4-18)12-24-6-1-2-7-24/h5,8-10,22H,1-4,6-7,11-12H2,(H,21,23)
InChIKeyXQNPGEXHLFHSFB-UHFFFAOYSA-N
XLogP4.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477177) is 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XQNPGEXHLFHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2S2/c19-13-9-16(28(25,26)23-17-21-5-8-27-17)14(20)10-15(13)22-11-18(3-4-18)12-24-6-1-2-7-24/h5,8-10,22H,1-4,6-7,11-12H2,(H,21,23).
What are the key properties of 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 444.99 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).