[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C19H27N3O3S — CID 99933138

IUPAC[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cccc(S(=O)(=O)N3CC[C@H](N(C)C)C3)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-15-7-10-21(11-8-15)19(23)16-5-4-6-18(13-16)26(24,25)22-12-9-17(14-22)20(2)3/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyXDEYUEUBQUIUHA-KRWDZBQOSA-N
MW377.51 g/mol
LogP1.80
Rot. Bonds4

About [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 99933138) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID99933138
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cccc(S(=O)(=O)N3CC[C@H](N(C)C)C3)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-15-7-10-21(11-8-15)19(23)16-5-4-6-18(13-16)26(24,25)22-12-9-17(14-22)20(2)3/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyXDEYUEUBQUIUHA-KRWDZBQOSA-N
XLogP1.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 77083145
3-[3-(dimethylamino)piperidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 56561398
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 77091569
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
azetidin-1-yl-[3-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]sulfonylphenyl]methanone
CID 99940561
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 99933138) is [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2cccc(S(=O)(=O)N3CC[C@H](N(C)C)C3)c2)CC1.
What is the InChIKey of [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is XDEYUEUBQUIUHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-15-7-10-21(11-8-15)19(23)16-5-4-6-18(13-16)26(24,25)22-12-9-17(14-22)20(2)3/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 377.51 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 99933138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).