N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide

C18H26N2O3S — CID 133113007

IUPACN-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1C1CC1
InChIInChI=1S/C18H26N2O3S/c1-13-5-3-4-6-14(13)9-10-18(21)19-17-12-20(24(2,22)23)11-16(17)15-7-8-15/h3-6,15-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m0/s1
InChIKeyCSZREQMJNTWGCA-DLBZAZTESA-N
MW350.48 g/mol
LogP1.71
Rot. Bonds6

About N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide

N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide (PubChem CID 133113007) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
PubChem CID133113007
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1C1CC1
InChIInChI=1S/C18H26N2O3S/c1-13-5-3-4-6-14(13)9-10-18(21)19-17-12-20(24(2,22)23)11-16(17)15-7-8-15/h3-6,15-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m0/s1
InChIKeyCSZREQMJNTWGCA-DLBZAZTESA-N
XLogP1.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide
CID 72901003
N-(1-ethylsulfonylpiperidin-4-yl)-3-(2-methylphenyl)propanamide
CID 110823020
2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812084
N-(azetidin-3-yl)-3-(2-methylphenyl)propanamide
CID 66186748
3-(2-methylphenyl)-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120556745
3-(2-methylphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)propanamide
CID 110736722
3-(2-methylphenyl)-N-(4-oxocyclohexyl)propanamide
CID 62365696
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide
CID 91910992
N-[(3S,4R)-4-cyclopropyl-1-(2-phenylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
CID 133138745
3-(2-aminophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 120608479
1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47743658
N-(4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl)-2-(2-oxoazepan-1-yl)acetamide
CID 156603357

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide (CID 133113007) is N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1C1CC1.
What is the InChIKey of N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide?
The InChIKey is CSZREQMJNTWGCA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-5-3-4-6-14(13)9-10-18(21)19-17-12-20(24(2,22)23)11-16(17)15-7-8-15/h3-6,15-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide?
N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide has a molecular weight of 350.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 133113007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).