5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide

C18H21ClF2N4O2S2 — CID 118109304

IUPAC5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F
InChIInChI=1S/C18H21ClF2N4O2S2/c1-11-16(21)28-17(23-11)24-29(26,27)15-8-12(19)14(9-13(15)20)22-10-18-4-2-6-25(18)7-3-5-18/h8-9,22H,2-7,10H2,1H3,(H,23,24)
InChIKeyNRDVNSLOKZCIOU-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.22
Rot. Bonds6

About 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide

5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (PubChem CID 118109304) has the molecular formula C18H21ClF2N4O2S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
PubChem CID118109304
Molecular FormulaC18H21ClF2N4O2S2
Molecular Weight462.98 g/mol
Exact Mass462.08
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F
InChIInChI=1S/C18H21ClF2N4O2S2/c1-11-16(21)28-17(23-11)24-29(26,27)15-8-12(19)14(9-13(15)20)22-10-18-4-2-6-25(18)7-3-5-18/h8-9,22H,2-7,10H2,1H3,(H,23,24)
InChIKeyNRDVNSLOKZCIOU-UHFFFAOYSA-N
XLogP4.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.22
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-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (CID 118109304) is 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The InChIKey is NRDVNSLOKZCIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O2S2/c1-11-16(21)28-17(23-11)24-29(26,27)15-8-12(19)14(9-13(15)20)22-10-18-4-2-6-25(18)7-3-5-18/h8-9,22H,2-7,10H2,1H3,(H,23,24).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide has a molecular weight of 462.98 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 118109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).