N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C15H21NO4S — CID 61447827

IUPACN-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H21NO4S/c1-2-3-10-16(11-13-18)21(19,20)15-8-6-14(7-9-15)5-4-12-17/h6-9,17-18H,2-3,10-13H2,1H3
InChIKeyMIWXEABRQKYLSA-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.81
Rot. Bonds7

About N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 61447827) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID61447827
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H21NO4S/c1-2-3-10-16(11-13-18)21(19,20)15-8-6-14(7-9-15)5-4-12-17/h6-9,17-18H,2-3,10-13H2,1H3
InChIKeyMIWXEABRQKYLSA-UHFFFAOYSA-N
XLogP0.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.81
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

N-butyl-N-ethyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822914
N-butyl-N-(2-hydroxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 61448379
3-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447399
4-(1-aminoethyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447802
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-dibutyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816084
N-butyl-3,5-dichloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448011
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 61447827) is N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is MIWXEABRQKYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-3-10-16(11-13-18)21(19,20)15-8-6-14(7-9-15)5-4-12-17/h6-9,17-18H,2-3,10-13H2,1H3.
What are the key properties of N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 61447827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).