1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C20H26ClN3O4S — CID 134704737

IUPAC1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@@H]1O
InChIInChI=1S/C20H26ClN3O4S/c1-23(2)29(27,28)13-15-11-24(12-19(15)25)20(26)10-8-17-7-9-18(22-17)14-3-5-16(21)6-4-14/h3-7,9,15,19,22,25H,8,10-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyRAFIDOHMHAOTQK-KXBFYZLASA-N
MW439.97 g/mol
LogP1.98
Rot. Bonds7

About 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134704737) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134704737
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@@H]1O
InChIInChI=1S/C20H26ClN3O4S/c1-23(2)29(27,28)13-15-11-24(12-19(15)25)20(26)10-8-17-7-9-18(22-17)14-3-5-16(21)6-4-14/h3-7,9,15,19,22,25H,8,10-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyRAFIDOHMHAOTQK-KXBFYZLASA-N
XLogP1.98
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 133268709
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
CID 70781903
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-[(3R,4R)-4-hydroxy-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698478
1-[(3R,4R)-4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155495570
1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713858
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
1-[(3R,4S)-4-hydroxy-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157014399
3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134703886
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714704
1-[(3R,4R)-4-hydroxy-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157017882

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134704737) is 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is RAFIDOHMHAOTQK-KXBFYZLASA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-23(2)29(27,28)13-15-11-24(12-19(15)25)20(26)10-8-17-7-9-18(22-17)14-3-5-16(21)6-4-14/h3-7,9,15,19,22,25H,8,10-13H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 439.97 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134704737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).