2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide

C22H31N4O5S+ — CID 9499127

IUPAC2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NCCC[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N4O5S/c1-30-20-9-8-17(32(23,28)29)16-18(20)22(27)24-10-5-11-25-12-14-26(15-13-25)19-6-3-4-7-21(19)31-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)(H2,23,28,29)/p+1
InChIKeyXLVOIVRFRFZPTR-UHFFFAOYSA-O
MW463.58 g/mol
LogP-0.12
Rot. Bonds9

About 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide

2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide (PubChem CID 9499127) has the molecular formula C22H31N4O5S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide
PubChem CID9499127
Molecular FormulaC22H31N4O5S+
Molecular Weight463.58 g/mol
Exact Mass463.20
IUPAC Name2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NCCC[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N4O5S/c1-30-20-9-8-17(32(23,28)29)16-18(20)22(27)24-10-5-11-25-12-14-26(15-13-25)19-6-3-4-7-21(19)31-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)(H2,23,28,29)/p+1
InChIKeyXLVOIVRFRFZPTR-UHFFFAOYSA-O
XLogP-0.12
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-methoxy-5-sulfamoylbenzamide
CID 31321939
2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-5-sulfamoylbenzamide
CID 3075862
2-methoxy-N-(3-phenylpropyl)-5-sulfamoylbenzamide
CID 4796456
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide
CID 7211458
N-(3-indol-1-ylpropyl)-2-methoxy-5-sulfamoylbenzamide
CID 17401615
N-(2-cyclobutylethyl)-2-methoxy-5-sulfamoylbenzamide
CID 115687261
2-methoxy-N-(3-propan-2-yloxypropyl)-5-sulfamoylbenzamide
CID 9292499
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
N-benzyl-2-methoxy-5-sulfamoylbenzamide
CID 827282
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26534473
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide?
The IUPAC name of 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide (CID 9499127) is 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide.
What is the SMILES notation for 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide?
The canonical SMILES for 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide is COc1ccc(S(N)(=O)=O)cc1C(=O)NCCC[NH+]1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide?
The InChIKey is XLVOIVRFRFZPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O5S/c1-30-20-9-8-17(32(23,28)29)16-18(20)22(27)24-10-5-11-25-12-14-26(15-13-25)19-6-3-4-7-21(19)31-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)(H2,23,28,29)/p+1.
What are the key properties of 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide?
2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide has a molecular weight of 463.58 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide is sourced from PubChem (CID 9499127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).