2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium

C21H27ClN3O5S+ — CID 110171537

IUPAC2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)COc1ccc(Cl)cc1)CC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-25(2,13-12-23-21(27)15-30-19-10-6-17(22)7-11-19)14-20(26)16-4-8-18(9-5-16)24-31(3,28)29/h4-11H,12-15H2,1-3H3,(H-,23,24,26,27)/p+1
InChIKeyILTRYHWTTVZQSV-UHFFFAOYSA-O
MW468.98 g/mol
LogP2.17
Rot. Bonds11

About 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium

2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 110171537) has the molecular formula C21H27ClN3O5S+ and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID110171537
Molecular FormulaC21H27ClN3O5S+
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC Name2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)COc1ccc(Cl)cc1)CC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-25(2,13-12-23-21(27)15-30-19-10-6-17(22)7-11-19)14-20(26)16-4-8-18(9-5-16)24-31(3,28)29/h4-11H,12-15H2,1-3H3,(H-,23,24,26,27)/p+1
InChIKeyILTRYHWTTVZQSV-UHFFFAOYSA-O
XLogP2.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chlorophenyl)acetyl]phenyl]methanesulfonamide
CID 43339023
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-ethylacetamide
CID 4238795
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 126392224
N-[2-(4-chlorophenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 42064223
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
N-[4-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 17283107
[[2-[4-(methanesulfonamido)phenoxy]acetyl]amino]thiourea
CID 89489484
N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
2-[4-(4-chlorobenzoyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 51141743
2-[4-(methanesulfonamido)phenoxy]-N-[(4-methyl-3-pyridinyl)methyl]acetamide
CID 166339242
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium (CID 110171537) is 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium is C[N+](C)(CCNC(=O)COc1ccc(Cl)cc1)CC(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is ILTRYHWTTVZQSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O5S/c1-25(2,13-12-23-21(27)15-30-19-10-6-17(22)7-11-19)14-20(26)16-4-8-18(9-5-16)24-31(3,28)29/h4-11H,12-15H2,1-3H3,(H-,23,24,26,27)/p+1.
What are the key properties of 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium?
2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 468.98 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 110171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).