[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol

C21H33BrN2O4S — CID 167849379

IUPAC[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol
SMILESCCC[C@@H]1CN(c2cc(C)c(S(=O)(=O)N3CC[C@@H](OCC)C3)cc2Br)C[C@H]1CO
InChIInChI=1S/C21H33BrN2O4S/c1-4-6-16-11-23(12-17(16)14-25)20-9-15(3)21(10-19(20)22)29(26,27)24-8-7-18(13-24)28-5-2/h9-10,16-18,25H,4-8,11-14H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyMCPXOPIQMYCYPX-FGTMMUONSA-N
MW489.48 g/mol
LogP3.40
Rot. Bonds8

About [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol

[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol (PubChem CID 167849379) has the molecular formula C21H33BrN2O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol
PubChem CID167849379
Molecular FormulaC21H33BrN2O4S
Molecular Weight489.48 g/mol
Exact Mass488.13
IUPAC Name[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol
SMILESCCC[C@@H]1CN(c2cc(C)c(S(=O)(=O)N3CC[C@@H](OCC)C3)cc2Br)C[C@H]1CO
InChIInChI=1S/C21H33BrN2O4S/c1-4-6-16-11-23(12-17(16)14-25)20-9-15(3)21(10-19(20)22)29(26,27)24-8-7-18(13-24)28-5-2/h9-10,16-18,25H,4-8,11-14H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyMCPXOPIQMYCYPX-FGTMMUONSA-N
XLogP3.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
CID 61169572
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968
N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711985
3-(cyclopropylmethoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 121197715
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol (CID 167849379) is [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol is CCC[C@@H]1CN(c2cc(C)c(S(=O)(=O)N3CC[C@@H](OCC)C3)cc2Br)C[C@H]1CO.
What is the InChIKey of [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol?
The InChIKey is MCPXOPIQMYCYPX-FGTMMUONSA-N. The full InChI is InChI=1S/C21H33BrN2O4S/c1-4-6-16-11-23(12-17(16)14-25)20-9-15(3)21(10-19(20)22)29(26,27)24-8-7-18(13-24)28-5-2/h9-10,16-18,25H,4-8,11-14H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol has a molecular weight of 489.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 167849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).