N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid

C23H33N3O7S2 — CID 10119137

IUPACN-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
SMILESCN(C(=O)Cc1ccccc1NS(C)(=O)=O)C(CN1CCCC1)c1cccc(O)c1.CS(=O)(=O)O
InChIInChI=1S/C22H29N3O4S.CH4O3S/c1-24(22(27)15-17-8-3-4-11-20(17)23-30(2,28)29)21(16-25-12-5-6-13-25)18-9-7-10-19(26)14-18;1-5(2,3)4/h3-4,7-11,14,21,23,26H,5-6,12-13,15-16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJLBNXYFNKZUEQD-UHFFFAOYSA-N
MW527.67 g/mol
LogP2.11
Rot. Bonds8

About N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid

N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid (PubChem CID 10119137) has the molecular formula C23H33N3O7S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
PubChem CID10119137
Molecular FormulaC23H33N3O7S2
Molecular Weight527.67 g/mol
Exact Mass527.18
IUPAC NameN-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
SMILESCN(C(=O)Cc1ccccc1NS(C)(=O)=O)C(CN1CCCC1)c1cccc(O)c1.CS(=O)(=O)O
InChIInChI=1S/C22H29N3O4S.CH4O3S/c1-24(22(27)15-17-8-3-4-11-20(17)23-30(2,28)29)21(16-25-12-5-6-13-25)18-9-7-10-19(26)14-18;1-5(2,3)4/h3-4,7-11,14,21,23,26H,5-6,12-13,15-16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJLBNXYFNKZUEQD-UHFFFAOYSA-N
XLogP2.11
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid?
The IUPAC name of N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid (CID 10119137) is N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid.
What is the SMILES notation for N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid?
The canonical SMILES for N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid is CN(C(=O)Cc1ccccc1NS(C)(=O)=O)C(CN1CCCC1)c1cccc(O)c1.CS(=O)(=O)O.
What is the InChIKey of N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid?
The InChIKey is JLBNXYFNKZUEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.CH4O3S/c1-24(22(27)15-17-8-3-4-11-20(17)23-30(2,28)29)21(16-25-12-5-6-13-25)18-9-7-10-19(26)14-18;1-5(2,3)4/h3-4,7-11,14,21,23,26H,5-6,12-13,15-16H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid?
N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid has a molecular weight of 527.67 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid is sourced from PubChem (CID 10119137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).