3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H22ClFN4O3S2 — CID 118109438

IUPAC3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(NCC23CCCN2C(CO)CC3)c(Cl)c1F
InChIInChI=1S/C18H22ClFN4O3S2/c19-15-13(22-11-18-5-1-8-24(18)12(10-25)4-6-18)2-3-14(16(15)20)29(26,27)23-17-21-7-9-28-17/h2-3,7,9,12,22,25H,1,4-6,8,10-11H2,(H,21,23)
InChIKeyOBSNDPZKGUPWNR-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.14
Rot. Bonds7

About 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109438) has the molecular formula C18H22ClFN4O3S2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109438
Molecular FormulaC18H22ClFN4O3S2
Molecular Weight460.98 g/mol
Exact Mass460.08
IUPAC Name3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(NCC23CCCN2C(CO)CC3)c(Cl)c1F
InChIInChI=1S/C18H22ClFN4O3S2/c19-15-13(22-11-18-5-1-8-24(18)12(10-25)4-6-18)2-3-14(16(15)20)29(26,27)23-17-21-7-9-28-17/h2-3,7,9,12,22,25H,1,4-6,8,10-11H2,(H,21,23)
InChIKeyOBSNDPZKGUPWNR-UHFFFAOYSA-N
XLogP3.14
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109453
4-[[(3S,8R)-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 118109335
5-chloro-4-[(6-ethyl-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137419646
3-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 118109346
5-chloro-2-fluoro-4-[[(2S,8S)-2-(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109196
3-cyano-4-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109136
3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109138
4-[[(1S,2S)-2-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429630
5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109004
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109438) is 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(NCC23CCCN2C(CO)CC3)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OBSNDPZKGUPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3S2/c19-15-13(22-11-18-5-1-8-24(18)12(10-25)4-6-18)2-3-14(16(15)20)29(26,27)23-17-21-7-9-28-17/h2-3,7,9,12,22,25H,1,4-6,8,10-11H2,(H,21,23).
What are the key properties of 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 460.98 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-[[3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).