1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine

C18H27NO3S — CID 121197737

IUPAC1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(OCC3CC3)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)15-6-8-17(9-7-15)23(20,21)19-11-10-16(12-19)22-13-14-4-5-14/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyCBFLSVMOTIBITN-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine

1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine (PubChem CID 121197737) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
PubChem CID121197737
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(OCC3CC3)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)15-6-8-17(9-7-15)23(20,21)19-11-10-16(12-19)22-13-14-4-5-14/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyCBFLSVMOTIBITN-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025
4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
CID 138001382
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
3-(cyclopropylmethoxy)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 121197707
3-(cyclopropylmethoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 121197715
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695
3-(cyclopropylmethoxy)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 121197755
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
1-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287342
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122257613

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine (CID 121197737) is 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(OCC3CC3)C2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine?
The InChIKey is CBFLSVMOTIBITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)15-6-8-17(9-7-15)23(20,21)19-11-10-16(12-19)22-13-14-4-5-14/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine?
1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine has a molecular weight of 337.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine is sourced from PubChem (CID 121197737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).