2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide

C19H27N4O4S+ — CID 57096906

IUPAC2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide
SMILESCN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NS(C)(=O)=O)c3c2O)CC1
InChIInChI=1S/C19H26N4O4S/c1-22-9-11-23(2,12-10-22)13-17(24)20-16-8-7-14-5-4-6-15(18(14)19(16)25)21-28(3,26)27/h4-8,21H,9-13H2,1-3H3,(H-,20,24,25)/p+1
InChIKeyWDTUNEPWPOBTKH-UHFFFAOYSA-O
MW407.52 g/mol
LogP1.25
Rot. Bonds5

About 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide

2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide (PubChem CID 57096906) has the molecular formula C19H27N4O4S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide
PubChem CID57096906
Molecular FormulaC19H27N4O4S+
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC Name2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide
SMILESCN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NS(C)(=O)=O)c3c2O)CC1
InChIInChI=1S/C19H26N4O4S/c1-22-9-11-23(2,12-10-22)13-17(24)20-16-8-7-14-5-4-6-15(18(14)19(16)25)21-28(3,26)27/h4-8,21H,9-13H2,1-3H3,(H-,20,24,25)/p+1
InChIKeyWDTUNEPWPOBTKH-UHFFFAOYSA-O
XLogP1.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride
CID 18172719
N-(4-hydroxy-3-methylisoquinolin-5-yl)methanesulfonamide
CID 91719163
N-[1-hydroxy-8-[(2-pyridin-1-ium-1-ylacetyl)amino]naphthalen-2-yl]-2-pyridin-1-ium-1-ylacetamide dichloride
CID 18172744
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide
CID 142211824
N-[2-(methanesulfonamido)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119704021
5-chloro-N-[2-(methanesulfonamido)phenyl]pentanamide
CID 43700341
2-(cyclopropylamino)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 54924233
2-chloro-N-(2-hydroxy-3-sulfamoylphenyl)acetamide
CID 15029588
N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide
CID 2321315
3-[5-(methanesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 56525211
2-(tert-butylamino)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 78923641

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide?
The IUPAC name of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide (CID 57096906) is 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide?
The canonical SMILES for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide is CN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NS(C)(=O)=O)c3c2O)CC1.
What is the InChIKey of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide?
The InChIKey is WDTUNEPWPOBTKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O4S/c1-22-9-11-23(2,12-10-22)13-17(24)20-16-8-7-14-5-4-6-15(18(14)19(16)25)21-28(3,26)27/h4-8,21H,9-13H2,1-3H3,(H-,20,24,25)/p+1.
What are the key properties of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide?
2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]acetamide is sourced from PubChem (CID 57096906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).