2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

C23H32N3O3S+ — CID 20735069

IUPAC2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESCc1cccc(C(C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-18-9-8-11-20(15-18)22(17-26-13-6-7-14-26)25(2)23(27)16-19-10-4-5-12-21(19)24-30(3,28)29/h4-5,8-12,15,22,24H,6-7,13-14,16-17H2,1-3H3/p+1
InChIKeyAUTHWTUSJQKNSG-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.79
Rot. Bonds8

About 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (PubChem CID 20735069) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
PubChem CID20735069
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESCc1cccc(C(C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-18-9-8-11-20(15-18)22(17-26-13-6-7-14-26)25(2)23(27)16-19-10-4-5-12-21(19)24-30(3,28)29/h4-5,8-12,15,22,24H,6-7,13-14,16-17H2,1-3H3/p+1
InChIKeyAUTHWTUSJQKNSG-UHFFFAOYSA-O
XLogP1.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide
CID 59918964
2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide
CID 59957776
N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
CID 10119137
2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
CID 10229395
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
N-methyl-2-[2-(methylsulfamoyl)phenyl]-N-[1-[3-(methylsulfamoyl)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 10209260
2-[2-(methanesulfonamido)phenyl]-N-methylacetamide
CID 61061403
ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-methylphenyl)acetate
CID 59840738
N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 10186311
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291
N-[2-cyclopentyl-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide;methanesulfonic acid
CID 91605133
N-[2-[[2-(dimethylamino)-2-(3-methylphenyl)acetyl]amino]ethyl]-2-methylpropanamide
CID 72849089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (CID 20735069) is 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.
What is the SMILES notation for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The canonical SMILES for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is Cc1cccc(C(C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NS(C)(=O)=O)c1.
What is the InChIKey of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The InChIKey is AUTHWTUSJQKNSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18-9-8-11-20(15-18)22(17-26-13-6-7-14-26)25(2)23(27)16-19-10-4-5-12-21(19)24-30(3,28)29/h4-5,8-12,15,22,24H,6-7,13-14,16-17H2,1-3H3/p+1.
What are the key properties of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide has a molecular weight of 430.59 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[1-(3-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is sourced from PubChem (CID 20735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).