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

C18H20ClN5O2S2 — CID 118109023

IUPACN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1NCC12CCCN1CCC2
InChIInChI=1S/C18H20ClN5O2S2/c19-16-11-21-17(27-16)23-28(25,26)14-3-4-15(13(9-14)10-20)22-12-18-5-1-7-24(18)8-2-6-18/h3-4,9,11,22H,1-2,5-8,12H2,(H,21,23)
InChIKeyKRIMYYLNENGOQX-UHFFFAOYSA-N
MW437.98 g/mol
LogP3.51
Rot. Bonds6

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

N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (PubChem CID 118109023) has the molecular formula C18H20ClN5O2S2 and a molecular weight of 437.98 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
PubChem CID118109023
Molecular FormulaC18H20ClN5O2S2
Molecular Weight437.98 g/mol
Exact Mass437.07
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1NCC12CCCN1CCC2
InChIInChI=1S/C18H20ClN5O2S2/c19-16-11-21-17(27-16)23-28(25,26)14-3-4-15(13(9-14)10-20)22-12-18-5-1-7-24(18)8-2-6-18/h3-4,9,11,22H,1-2,5-8,12H2,(H,21,23)
InChIKeyKRIMYYLNENGOQX-UHFFFAOYSA-N
XLogP3.51
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (CID 118109023) is N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1NCC12CCCN1CCC2.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The InChIKey is KRIMYYLNENGOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S2/c19-16-11-21-17(27-16)23-28(25,26)14-3-4-15(13(9-14)10-20)22-12-18-5-1-7-24(18)8-2-6-18/h3-4,9,11,22H,1-2,5-8,12H2,(H,21,23).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide has a molecular weight of 437.98 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 118109023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).