2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide

C23H30N2O4S — CID 71561651

IUPAC2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(CS(=O)(=O)CC(N)=O)cc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-18-4-2-13-25(18)14-3-15-29-22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-30(27,28)17-23(24)26/h5-12,18H,2-4,13-17H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyWUFOPZVWBAJCGQ-GOSISDBHSA-N
MW430.57 g/mol
LogP3.01
Rot. Bonds10

About 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide

2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide (PubChem CID 71561651) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
PubChem CID71561651
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(CS(=O)(=O)CC(N)=O)cc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-18-4-2-13-25(18)14-3-15-29-22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-30(27,28)17-23(24)26/h5-12,18H,2-4,13-17H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyWUFOPZVWBAJCGQ-GOSISDBHSA-N
XLogP3.01
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
CID 74940813
2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine
CID 11857790
2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid
CID 68700986
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide?
The IUPAC name of 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide (CID 71561651) is 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide is C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(CS(=O)(=O)CC(N)=O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide?
The InChIKey is WUFOPZVWBAJCGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-18-4-2-13-25(18)14-3-15-29-22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-30(27,28)17-23(24)26/h5-12,18H,2-4,13-17H2,1H3,(H2,24,26)/t18-/m1/s1.
What are the key properties of 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide?
2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 71561651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).