4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide

C16H22N2O3S — CID 90553574

IUPAC4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCCCCS(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H22N2O3S/c1-4-5-13-22(20,21)17-12-6-7-14-8-10-15(11-9-14)16(19)18(2)3/h8-11,17H,4-5,12-13H2,1-3H3
InChIKeyHMHLKPWVCKHBEM-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.46
Rot. Bonds6

About 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90553574) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90553574
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCCCCS(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H22N2O3S/c1-4-5-13-22(20,21)17-12-6-7-14-8-10-15(11-9-14)16(19)18(2)3/h8-11,17H,4-5,12-13H2,1-3H3
InChIKeyHMHLKPWVCKHBEM-UHFFFAOYSA-N
XLogP1.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553601
4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553597
N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
CID 90552867
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553583
N,N-dimethyl-4-prop-1-ynylbenzamide
CID 89195364
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550004
N,N-dibutyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816084
N-[3-(4-fluorophenyl)prop-2-ynyl]ethanesulfonamide
CID 90552726
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide (CID 90553574) is 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide is CCCCS(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is HMHLKPWVCKHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-5-13-22(20,21)17-12-6-7-14-8-10-15(11-9-14)16(19)18(2)3/h8-11,17H,4-5,12-13H2,1-3H3.
What are the key properties of 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 322.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).