5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide

C15H21NO4S — CID 60822877

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C15H21NO4S/c1-4-13(5-2)16-21(18,19)15-11-12(7-6-10-17)8-9-14(15)20-3/h8-9,11,13,16-17H,4-5,10H2,1-3H3
InChIKeyKZUXKGZXNOKUDC-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.51
Rot. Bonds6

About 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide (PubChem CID 60822877) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
PubChem CID60822877
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C15H21NO4S/c1-4-13(5-2)16-21(18,19)15-11-12(7-6-10-17)8-9-14(15)20-3/h8-9,11,13,16-17H,4-5,10H2,1-3H3
InChIKeyKZUXKGZXNOKUDC-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
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-propan-2-ylbenzenesulfonamide
CID 60824418
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide (CID 60822877) is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1cc(C#CCO)ccc1OC.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is KZUXKGZXNOKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-13(5-2)16-21(18,19)15-11-12(7-6-10-17)8-9-14(15)20-3/h8-9,11,13,16-17H,4-5,10H2,1-3H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 60822877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).