cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

C18H29NO5S — CID 75367974

IUPACcis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCC(C)CNCC1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H29NO5S/c1-13(2)10-19-11-18(8-16(20)17(21)9-18)12-24-14-4-6-15(7-5-14)25(3,22)23/h4-7,13,16-17,19-21H,8-12H2,1-3H3/t16-,17+,18?
InChIKeyRXBLDJHONVYQDI-JWTNVVGKSA-N
MW371.50 g/mol
LogP1.22
Rot. Bonds8

About cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (PubChem CID 75367974) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
PubChem CID75367974
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Namecis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCC(C)CNCC1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H29NO5S/c1-13(2)10-19-11-18(8-16(20)17(21)9-18)12-24-14-4-6-15(7-5-14)25(3,22)23/h4-7,13,16-17,19-21H,8-12H2,1-3H3/t16-,17+,18?
InChIKeyRXBLDJHONVYQDI-JWTNVVGKSA-N
XLogP1.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
CID 162868910
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
CID 65008059
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
CID 77070891
1-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
CID 65208708
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
2-methyl-3-(methylamino)-N-[2-(4-methylsulfonylphenoxy)ethyl]propanamide
CID 119777480
N-(3-amino-2-methylpropyl)-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119997074
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N-(methylcarbamoyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 47106502

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (CID 75367974) is cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is CC(C)CNCC1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The InChIKey is RXBLDJHONVYQDI-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-13(2)10-19-11-18(8-16(20)17(21)9-18)12-24-14-4-6-15(7-5-14)25(3,22)23/h4-7,13,16-17,19-21H,8-12H2,1-3H3/t16-,17+,18?.
What are the key properties of cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol has a molecular weight of 371.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).