5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide

C19H22ClN5O4S — CID 118470113

IUPAC5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide
SMILESCc1noc(-c2cc(-c3cc(S(N)(=O)=O)c(Cl)cc3CCC(C)(C)O)cnc2N)n1
InChIInChI=1S/C19H22ClN5O4S/c1-10-24-18(29-25-10)14-6-12(9-23-17(14)21)13-8-16(30(22,27)28)15(20)7-11(13)4-5-19(2,3)26/h6-9,26H,4-5H2,1-3H3,(H2,21,23)(H2,22,27,28)
InChIKeyXAEFNHGGVHEFRU-UHFFFAOYSA-N
MW451.94 g/mol
LogP2.69
Rot. Bonds6

About 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide

5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide (PubChem CID 118470113) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide
PubChem CID118470113
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Name5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide
SMILESCc1noc(-c2cc(-c3cc(S(N)(=O)=O)c(Cl)cc3CCC(C)(C)O)cnc2N)n1
InChIInChI=1S/C19H22ClN5O4S/c1-10-24-18(29-25-10)14-6-12(9-23-17(14)21)13-8-16(30(22,27)28)15(20)7-11(13)4-5-19(2,3)26/h6-9,26H,4-5H2,1-3H3,(H2,21,23)(H2,22,27,28)
InChIKeyXAEFNHGGVHEFRU-UHFFFAOYSA-N
XLogP2.69
TPSA158.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide (CID 118470113) is 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide is Cc1noc(-c2cc(-c3cc(S(N)(=O)=O)c(Cl)cc3CCC(C)(C)O)cnc2N)n1.
What is the InChIKey of 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide?
The InChIKey is XAEFNHGGVHEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-10-24-18(29-25-10)14-6-12(9-23-17(14)21)13-8-16(30(22,27)28)15(20)7-11(13)4-5-19(2,3)26/h6-9,26H,4-5H2,1-3H3,(H2,21,23)(H2,22,27,28).
What are the key properties of 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide?
5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide has a molecular weight of 451.94 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-2-chloro-4-(3-hydroxy-3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 118470113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).