4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

C18H27NO5S — CID 162868910

IUPAC4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(OCC2(CNC3CCC3)CC(O)C(O)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-25(22,23)15-7-5-14(6-8-15)24-12-18(9-16(20)17(21)10-18)11-19-13-3-2-4-13/h5-8,13,16-17,19-21H,2-4,9-12H2,1H3
InChIKeyHMTPGBCCJDMCSU-UHFFFAOYSA-N
MW369.48 g/mol
LogP1.11
Rot. Bonds7

About 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (PubChem CID 162868910) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
PubChem CID162868910
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(OCC2(CNC3CCC3)CC(O)C(O)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-25(22,23)15-7-5-14(6-8-15)24-12-18(9-16(20)17(21)10-18)11-19-13-3-2-4-13/h5-8,13,16-17,19-21H,2-4,9-12H2,1H3
InChIKeyHMTPGBCCJDMCSU-UHFFFAOYSA-N
XLogP1.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
CID 75367974
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
CID 65008059
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
CID 77070891
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
N-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 175646911
1-amino-N-[2-(4-methylsulfonylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119320030
N-cyclopentyl-2-(4-methylsulfonylphenoxy)propanamide
CID 51174549
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
N-(4-aminocyclohexyl)-5-(4-methylsulfonylphenoxy)pentanamide
CID 119475959
(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
CID 75529433

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The IUPAC name of 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (CID 162868910) is 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.
What is the SMILES notation for 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The canonical SMILES for 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is CS(=O)(=O)c1ccc(OCC2(CNC3CCC3)CC(O)C(O)C2)cc1.
What is the InChIKey of 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The InChIKey is HMTPGBCCJDMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-25(22,23)15-7-5-14(6-8-15)24-12-18(9-16(20)17(21)10-18)11-19-13-3-2-4-13/h5-8,13,16-17,19-21H,2-4,9-12H2,1H3.
What are the key properties of 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol has a molecular weight of 369.48 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 162868910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).