N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

C17H27ClN2O4S — CID 154897828

IUPACN-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCOc1ccccc1OCCN1C[C@H](NS(C)(=O)=O)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-22-16-5-3-4-6-17(16)23-10-9-19-11-14(13-7-8-13)15(12-19)18-24(2,20)21;/h3-6,13-15,18H,7-12H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyPWIQKWQVOOZSBI-LIOBNPLQSA-N
MW390.93 g/mol
LogP1.76
Rot. Bonds8

About N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 154897828) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
PubChem CID154897828
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCOc1ccccc1OCCN1C[C@H](NS(C)(=O)=O)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-22-16-5-3-4-6-17(16)23-10-9-19-11-14(13-7-8-13)15(12-19)18-24(2,20)21;/h3-6,13-15,18H,7-12H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyPWIQKWQVOOZSBI-LIOBNPLQSA-N
XLogP1.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 72840360
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CID 120663775
1-[2-(2-methoxyphenoxy)ethyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905906
1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-amine;hydrochloride
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CID 134148037
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
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CID 154899549
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine;hydrochloride
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1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-one
CID 19794408
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine
CID 19085480
4-(1-bromoethyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 106838307
4-[2-(2-methoxyphenoxy)ethyl]-2-methylmorpholine
CID 47053041

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (CID 154897828) is N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is COc1ccccc1OCCN1C[C@H](NS(C)(=O)=O)[C@@H](C2CC2)C1.Cl.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is PWIQKWQVOOZSBI-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H26N2O4S.ClH/c1-22-16-5-3-4-6-17(16)23-10-9-19-11-14(13-7-8-13)15(12-19)18-24(2,20)21;/h3-6,13-15,18H,7-12H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 154897828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).