N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide

C20H23N3O4S — CID 167569670

IUPACN-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide
SMILESC=CC(=O)N1C[C@@H](NS(=O)(=O)c2cccnc2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C20H23N3O4S/c1-3-20(24)23-12-18(22-28(25,26)17-8-5-9-21-11-17)19(13-23)27-14-16-7-4-6-15(2)10-16/h3-11,18-19,22H,1,12-14H2,2H3/t18-,19-/m1/s1
InChIKeyVKGQWRVQNVFQCA-RTBURBONSA-N
MW401.49 g/mol
LogP1.65
Rot. Bonds7

About N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide

N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide (PubChem CID 167569670) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide
PubChem CID167569670
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide
SMILESC=CC(=O)N1C[C@@H](NS(=O)(=O)c2cccnc2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C20H23N3O4S/c1-3-20(24)23-12-18(22-28(25,26)17-8-5-9-21-11-17)19(13-23)27-14-16-7-4-6-15(2)10-16/h3-11,18-19,22H,1,12-14H2,2H3/t18-,19-/m1/s1
InChIKeyVKGQWRVQNVFQCA-RTBURBONSA-N
XLogP1.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide
CID 167569674
3-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 167642530
1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 167534117
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
N-[(3-fluorophenyl)methyl]-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602002
N-(1-methyl-6-oxopiperidin-3-yl)pyridine-3-sulfonamide
CID 131898317
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095
N-methyl-2-[(3-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetamide
CID 170380760
N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
CID 156602000
3-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043800

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide (CID 167569670) is N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide is C=CC(=O)N1C[C@@H](NS(=O)(=O)c2cccnc2)[C@H](OCc2cccc(C)c2)C1.
What is the InChIKey of N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide?
The InChIKey is VKGQWRVQNVFQCA-RTBURBONSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-20(24)23-12-18(22-28(25,26)17-8-5-9-21-11-17)19(13-23)27-14-16-7-4-6-15(2)10-16/h3-11,18-19,22H,1,12-14H2,2H3/t18-,19-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide?
N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide has a molecular weight of 401.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 167569670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).