N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide

C15H21NO4S — CID 60844937

IUPACN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C15H21NO4S/c1-5-12(2)16(3)21(18,19)15-11-13(7-6-10-17)8-9-14(15)20-4/h8-9,11-12,17H,5,10H2,1-4H3
InChIKeyOFYXUSVWYGIHQW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.46
Rot. Bonds5

About N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide

N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 60844937) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID60844937
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C15H21NO4S/c1-5-12(2)16(3)21(18,19)15-11-13(7-6-10-17)8-9-14(15)20-4/h8-9,11-12,17H,5,10H2,1-4H3
InChIKeyOFYXUSVWYGIHQW-UHFFFAOYSA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844420
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (CID 60844937) is N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is CCC(C)N(C)S(=O)(=O)c1cc(C#CCO)ccc1OC.
What is the InChIKey of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is OFYXUSVWYGIHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-12(2)16(3)21(18,19)15-11-13(7-6-10-17)8-9-14(15)20-4/h8-9,11-12,17H,5,10H2,1-4H3.
What are the key properties of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 60844937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).