4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide

C22H29FN2O4S — CID 91358219

IUPAC4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCOc1cc(F)cc([C@@H](C)N[C@H]2CCC(c3ccc(S(=O)(=O)NCCO)cc3)C2)c1
InChIInChI=1S/C22H29FN2O4S/c1-15(18-11-19(23)14-21(13-18)29-2)25-20-6-3-17(12-20)16-4-7-22(8-5-16)30(27,28)24-9-10-26/h4-5,7-8,11,13-15,17,20,24-26H,3,6,9-10,12H2,1-2H3/t15-,17?,20+/m1/s1
InChIKeySLTFBMGSXHRORH-GZRWEBKMSA-N
MW436.55 g/mol
LogP3.09
Rot. Bonds9

About 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide

4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 91358219) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID91358219
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCOc1cc(F)cc([C@@H](C)N[C@H]2CCC(c3ccc(S(=O)(=O)NCCO)cc3)C2)c1
InChIInChI=1S/C22H29FN2O4S/c1-15(18-11-19(23)14-21(13-18)29-2)25-20-6-3-17(12-20)16-4-7-22(8-5-16)30(27,28)24-9-10-26/h4-5,7-8,11,13-15,17,20,24-26H,3,6,9-10,12H2,1-2H3/t15-,17?,20+/m1/s1
InChIKeySLTFBMGSXHRORH-GZRWEBKMSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90960564
N-(2-amino-2-oxoethyl)-4-[(1R,3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 68753129
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
CID 91531453
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
CID 77361988
(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 90688734
(2S)-2-[[3-(4-fluorophenyl)cyclopentyl]amino]propanoic acid
CID 122038955
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 77407497

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 91358219) is 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide is COc1cc(F)cc([C@@H](C)N[C@H]2CCC(c3ccc(S(=O)(=O)NCCO)cc3)C2)c1.
What is the InChIKey of 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is SLTFBMGSXHRORH-GZRWEBKMSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-15(18-11-19(23)14-21(13-18)29-2)25-20-6-3-17(12-20)16-4-7-22(8-5-16)30(27,28)24-9-10-26/h4-5,7-8,11,13-15,17,20,24-26H,3,6,9-10,12H2,1-2H3/t15-,17?,20+/m1/s1.
What are the key properties of 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 436.55 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 91358219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).