N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide

C17H24N2O4S — CID 133127517

IUPACN-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1C(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)15-9-19(10-16(15)18-12(3)20)17(21)13-5-7-14(8-6-13)24(4,22)23/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyCTYBORWIECUFBP-JKSUJKDBSA-N
MW352.46 g/mol
LogP1.32
Rot. Bonds4

About N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 133127517) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide
PubChem CID133127517
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1C(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)15-9-19(10-16(15)18-12(3)20)17(21)13-5-7-14(8-6-13)24(4,22)23/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyCTYBORWIECUFBP-JKSUJKDBSA-N
XLogP1.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 136545401
N-[(3S,4R)-1-(5-oxo-5-phenylpentanoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70745092
N-[(3S,4R)-1-[5-(piperidine-1-carbonyl)-2-pyridinyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 133134622
3-[1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156607039
3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72845206
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea
CID 72895371
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
N-[(3S,4R)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
CID 70722712
N-[(3S,4R)-1-[4-(4-fluorophenyl)butanoyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70777047
(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72853893

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide (CID 133127517) is N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is CTYBORWIECUFBP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)15-9-19(10-16(15)18-12(3)20)17(21)13-5-7-14(8-6-13)24(4,22)23/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,20)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 352.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-methylsulfonylbenzoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 133127517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).