3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide

C22H26N4O3S — CID 141469182

IUPAC3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(-c2cc(-c3cc(S(=O)(=O)NCC4CC(O)C4)ccc3C)cnc2N)[nH]1
InChIInChI=1S/C22H26N4O3S/c1-13-3-5-18(30(28,29)25-11-15-7-17(27)8-15)10-19(13)16-9-20(22(23)24-12-16)21-6-4-14(2)26-21/h3-6,9-10,12,15,17,25-27H,7-8,11H2,1-2H3,(H2,23,24)
InChIKeyUEPKRYBAXWDNTG-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.99
Rot. Bonds6

About 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide

3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 141469182) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
PubChem CID141469182
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(-c2cc(-c3cc(S(=O)(=O)NCC4CC(O)C4)ccc3C)cnc2N)[nH]1
InChIInChI=1S/C22H26N4O3S/c1-13-3-5-18(30(28,29)25-11-15-7-17(27)8-15)10-19(13)16-9-20(22(23)24-12-16)21-6-4-14(2)26-21/h3-6,9-10,12,15,17,25-27H,7-8,11H2,1-2H3,(H2,23,24)
InChIKeyUEPKRYBAXWDNTG-UHFFFAOYSA-N
XLogP2.99
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
CID 126512138
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 118470135
3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 118470222
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-(3-hydroxycyclopentyl)-4-methylbenzenesulfonamide
CID 118470154
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
CID 66004912
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
3-[6-amino-5-(2-methyltriazol-4-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide;hydrochloride
CID 126512458
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
CID 126512423
3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
CID 118469942
4-amino-3-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 82844731
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 118470041
4-ethyl-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66006962

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide (CID 141469182) is 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(-c2cc(-c3cc(S(=O)(=O)NCC4CC(O)C4)ccc3C)cnc2N)[nH]1.
What is the InChIKey of 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is UEPKRYBAXWDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-3-5-18(30(28,29)25-11-15-7-17(27)8-15)10-19(13)16-9-20(22(23)24-12-16)21-6-4-14(2)26-21/h3-6,9-10,12,15,17,25-27H,7-8,11H2,1-2H3,(H2,23,24).
What are the key properties of 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 141469182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).