N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide

C13H17NO3S — CID 102219565

IUPACN-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C#CCCCO)cc1
InChIInChI=1S/C13H17NO3S/c1-12-6-8-13(9-7-12)18(16,17)14(2)10-4-3-5-11-15/h6-9,15H,3,5,11H2,1-2H3
InChIKeyLDEKFQYOEMXLMD-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.35
Rot. Bonds4

About N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide

N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 102219565) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
PubChem CID102219565
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C#CCCCO)cc1
InChIInChI=1S/C13H17NO3S/c1-12-6-8-13(9-7-12)18(16,17)14(2)10-4-3-5-11-15/h6-9,15H,3,5,11H2,1-2H3
InChIKeyLDEKFQYOEMXLMD-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide (CID 102219565) is N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C#CCCCO)cc1.
What is the InChIKey of N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is LDEKFQYOEMXLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-12-6-8-13(9-7-12)18(16,17)14(2)10-4-3-5-11-15/h6-9,15H,3,5,11H2,1-2H3.
What are the key properties of N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide?
N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 102219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).