N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide

C14H20N2O2S — CID 63334556

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C14H20N2O2S/c1-3-4-10-19(17,18)16-14-8-7-12(2)13(11-14)6-5-9-15/h7-8,11,16H,3-4,9-10,15H2,1-2H3
InChIKeyDVDHTGUMYKCCQD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.85
Rot. Bonds5

About N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide (PubChem CID 63334556) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
PubChem CID63334556
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C14H20N2O2S/c1-3-4-10-19(17,18)16-14-8-7-12(2)13(11-14)6-5-9-15/h7-8,11,16H,3-4,9-10,15H2,1-2H3
InChIKeyDVDHTGUMYKCCQD-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-(3-hydroxy-4-methylphenyl)butane-1-sulfonamide
CID 64794580
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
CID 63333676
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
3-amino-N-(3,4-dimethylphenyl)propane-1-sulfonamide
CID 60909550
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide (CID 63334556) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(C)c(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The InChIKey is DVDHTGUMYKCCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-10-19(17,18)16-14-8-7-12(2)13(11-14)6-5-9-15/h7-8,11,16H,3-4,9-10,15H2,1-2H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide has a molecular weight of 280.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide is sourced from PubChem (CID 63334556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).