acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide

C17H29N3O6S — CID 154903818

IUPACacetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide
SMILESCC(=O)O.Cc1ccc(C(=O)NCCS(=O)(=O)N(C)C)cc1OCCCN
InChIInChI=1S/C15H25N3O4S.C2H4O2/c1-12-5-6-13(11-14(12)22-9-4-7-16)15(19)17-8-10-23(20,21)18(2)3;1-2(3)4/h5-6,11H,4,7-10,16H2,1-3H3,(H,17,19);1H3,(H,3,4)
InChIKeyAJUMPJHWPOCVJT-UHFFFAOYSA-N
MW403.50 g/mol
LogP0.43
Rot. Bonds9

About acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide

acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide (PubChem CID 154903818) has the molecular formula C17H29N3O6S and a molecular weight of 403.50 g/mol. Its IUPAC name is acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Nameacetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide
PubChem CID154903818
Molecular FormulaC17H29N3O6S
Molecular Weight403.50 g/mol
Exact Mass403.18
IUPAC Nameacetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide
SMILESCC(=O)O.Cc1ccc(C(=O)NCCS(=O)(=O)N(C)C)cc1OCCCN
InChIInChI=1S/C15H25N3O4S.C2H4O2/c1-12-5-6-13(11-14(12)22-9-4-7-16)15(19)17-8-10-23(20,21)18(2)3;1-2(3)4/h5-6,11H,4,7-10,16H2,1-3H3,(H,17,19);1H3,(H,3,4)
InChIKeyAJUMPJHWPOCVJT-UHFFFAOYSA-N
XLogP0.43
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 50.43
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

4-amino-N-[2-(dimethylsulfamoyl)ethyl]-3-methoxybenzamide
CID 106333049
4-[2-(dimethylsulfamoyl)ethylcarbamoyl]benzoic acid
CID 106341849
3-(3-aminopropoxy)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylbenzamide
CID 118791993
N-(4-aminobutyl)-3-methoxy-4-methylbenzamide
CID 60893959
2-amino-N-[2-(dimethylsulfamoyl)ethyl]pyridine-4-carboxamide
CID 106342687
4-amino-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 106333004
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
4-bromo-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 114175557
N-[2-(dimethylsulfamoyl)ethyl]-4-hydrazinyl-2-methylbenzamide
CID 106340967
N-(3-aminopropyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 119407057
6-chloro-N-[2-(dimethylsulfamoyl)ethyl]pyridine-3-carboxamide
CID 114175120
3-(3-aminopropoxy)-4-methyl-N-[1-(2-methylphenyl)cyclopropyl]benzamide
CID 118772337

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide?
The IUPAC name of acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide (CID 154903818) is acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide.
What is the SMILES notation for acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide?
The canonical SMILES for acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide is CC(=O)O.Cc1ccc(C(=O)NCCS(=O)(=O)N(C)C)cc1OCCCN.
What is the InChIKey of acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide?
The InChIKey is AJUMPJHWPOCVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S.C2H4O2/c1-12-5-6-13(11-14(12)22-9-4-7-16)15(19)17-8-10-23(20,21)18(2)3;1-2(3)4/h5-6,11H,4,7-10,16H2,1-3H3,(H,17,19);1H3,(H,3,4).
What are the key properties of acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide?
acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide has a molecular weight of 403.50 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 154903818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).