3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide

C15H20N2O3S — CID 102868308

IUPAC3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C15H20N2O3S/c16-9-3-5-13-4-1-8-15(12-13)21(19,20)17(10-11-18)14-6-2-7-14/h1,4,8,12,14,18H,2,6-7,9-11,16H2
InChIKeyNYOWMCDCWPREMQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.53
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 102868308) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID102868308
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C15H20N2O3S/c16-9-3-5-13-4-1-8-15(12-13)21(19,20)17(10-11-18)14-6-2-7-14/h1,4,8,12,14,18H,2,6-7,9-11,16H2
InChIKeyNYOWMCDCWPREMQ-UHFFFAOYSA-N
XLogP0.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.53
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

3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 116529477
3-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447399
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
N-cyclopropyl-3-(1-hydroxyethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 54995323
3-amino-N-cyclopentyl-4-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140381
3-amino-N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140188
3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 63701055
4-amino-N-cyclopentyl-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81440815
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide (CID 102868308) is 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide is NCC#Cc1cccc(S(=O)(=O)N(CCO)C2CCC2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is NYOWMCDCWPREMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-9-3-5-13-4-1-8-15(12-13)21(19,20)17(10-11-18)14-6-2-7-14/h1,4,8,12,14,18H,2,6-7,9-11,16H2.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 102868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).