N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

C15H21NO3S — CID 60845298

IUPACN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-4-13(2)16(3)20(18,19)15-11-6-5-9-14(15)10-7-8-12-17/h5-6,9,11,13,17H,4,8,12H2,1-3H3
InChIKeyYKPDHGXMULUWAA-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.84
Rot. Bonds5

About N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 60845298) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID60845298
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-4-13(2)16(3)20(18,19)15-11-6-5-9-14(15)10-7-8-12-17/h5-6,9,11,13,17H,4,8,12H2,1-3H3
InChIKeyYKPDHGXMULUWAA-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.84
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

N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 60845472
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 54926762
N-ethyl-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61447355
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60824488
2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63228327
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60823050
2-amino-N-butan-2-yl-N-methylbenzenesulfonamide
CID 43272487
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (CID 60845298) is N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is CCC(C)N(C)S(=O)(=O)c1ccccc1C#CCCO.
What is the InChIKey of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is YKPDHGXMULUWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-13(2)16(3)20(18,19)15-11-6-5-9-14(15)10-7-8-12-17/h5-6,9,11,13,17H,4,8,12H2,1-3H3.
What are the key properties of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 60845298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).