N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide

C20H26N2O5S — CID 25035195

IUPACN-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2)cc1
InChIInChI=1S/C20H26N2O5S/c1-26-18-5-7-20(8-6-18)28(24,25)21-17-9-10-22(15-17)14-16-3-2-4-19(13-16)27-12-11-23/h2-8,13,17,21,23H,9-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIPAOPIWYAPPUES-KRWDZBQOSA-N
MW406.50 g/mol
LogP1.62
Rot. Bonds9

About N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide

N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 25035195) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID25035195
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC NameN-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2)cc1
InChIInChI=1S/C20H26N2O5S/c1-26-18-5-7-20(8-6-18)28(24,25)21-17-9-10-22(15-17)14-16-3-2-4-19(13-16)27-12-11-23/h2-8,13,17,21,23H,9-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIPAOPIWYAPPUES-KRWDZBQOSA-N
XLogP1.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 25042431
N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 25041633
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
4-chloro-N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 25037622
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
3,4-dichloro-N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 25042420
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 10206738

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (CID 25035195) is N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2)cc1.
What is the InChIKey of N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is IPAOPIWYAPPUES-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-26-18-5-7-20(8-6-18)28(24,25)21-17-9-10-22(15-17)14-16-3-2-4-19(13-16)27-12-11-23/h2-8,13,17,21,23H,9-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 25035195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).