N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide

C15H22N2O3S — CID 60823028

IUPACN-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(C)C)c(C#CCCO)c1
InChIInChI=1S/C15H22N2O3S/c1-13-7-8-15(14(12-13)6-4-5-11-18)21(19,20)16-9-10-17(2)3/h7-8,12,16,18H,5,9-11H2,1-3H3
InChIKeyQSFAWHHTUVMPST-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.57
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide

N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide (PubChem CID 60823028) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide
PubChem CID60823028
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(C)C)c(C#CCCO)c1
InChIInChI=1S/C15H22N2O3S/c1-13-7-8-15(14(12-13)6-4-5-11-18)21(19,20)16-9-10-17(2)3/h7-8,12,16,18H,5,9-11H2,1-3H3
InChIKeyQSFAWHHTUVMPST-UHFFFAOYSA-N
XLogP0.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.57
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

2-(4-(Mesitylsulfonyl)piperazin-1-yl)ethanol
CID 799299
N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 2836113
N-[2-(2-hydroxyethylamino)ethyl]-4-methyl-benzenesulfonamide
CID 422660
2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 2100593
N-(3-hydroxypropyl)-2,4,6-trimethylbenzenesulfonamide
CID 1719754
N-[(E)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide
CID 45276233
N-[(Z)-6-hydroxyhex-3-enyl]-4-methylbenzenesulfonamide
CID 46848093
N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 53230501
N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 73065065
N-ethyl-2-(5-hydroxypent-1-ynyl)benzenesulfonamide
CID 102154017
N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 102219565
N-[2-(2-dimethylaminoethylamino)-ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 102471286

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide (CID 60823028) is N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(C)C)c(C#CCCO)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is QSFAWHHTUVMPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-13-7-8-15(14(12-13)6-4-5-11-18)21(19,20)16-9-10-17(2)3/h7-8,12,16,18H,5,9-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 60823028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).