(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C18H22N3O4S+ — CID 8773502

IUPAC(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1cccc(O)c1
InChIInChI=1S/C18H21N3O4S/c1-14(20-10-4-5-16(22)13-20)18(23)19-15-6-8-17(9-7-15)26(24,25)21-11-2-3-12-21/h4-10,13-14H,2-3,11-12H2,1H3,(H-,19,22,23)/p+1/t14-/m1/s1
InChIKeyHEFDOQHHAHAQAJ-CQSZACIVSA-O
MW376.46 g/mol
LogP1.66
Rot. Bonds5

About (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 8773502) has the molecular formula C18H22N3O4S+ and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID8773502
Molecular FormulaC18H22N3O4S+
Molecular Weight376.46 g/mol
Exact Mass376.13
IUPAC Name(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1cccc(O)c1
InChIInChI=1S/C18H21N3O4S/c1-14(20-10-4-5-16(22)13-20)18(23)19-15-6-8-17(9-7-15)26(24,25)21-11-2-3-12-21/h4-10,13-14H,2-3,11-12H2,1H3,(H-,19,22,23)/p+1/t14-/m1/s1
InChIKeyHEFDOQHHAHAQAJ-CQSZACIVSA-O
XLogP1.66
TPSA90.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876908
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
2-[1-(2-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55352204
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-2-phenylacetamide
CID 2210421
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 8773502) is (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1cccc(O)c1.
What is the InChIKey of (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is HEFDOQHHAHAQAJ-CQSZACIVSA-O. The full InChI is InChI=1S/C18H21N3O4S/c1-14(20-10-4-5-16(22)13-20)18(23)19-15-6-8-17(9-7-15)26(24,25)21-11-2-3-12-21/h4-10,13-14H,2-3,11-12H2,1H3,(H-,19,22,23)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 376.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 8773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).