N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C19H29NO3S — CID 73065065

IUPACN-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESC#CC(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H29NO3S/c1-8-16(11-21)20-24(22,23)19-17(13(4)5)9-15(12(2)3)10-18(19)14(6)7/h1,9-10,12-14,16,20-21H,11H2,2-7H3
InChIKeyUFTBYDBLGNYONC-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.33
Rot. Bonds7

About N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 73065065) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID73065065
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC NameN-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESC#CC(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H29NO3S/c1-8-16(11-21)20-24(22,23)19-17(13(4)5)9-15(12(2)3)10-18(19)14(6)7/h1,9-10,12-14,16,20-21H,11H2,2-7H3
InChIKeyUFTBYDBLGNYONC-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 73065065) is N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is C#CC(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is UFTBYDBLGNYONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-8-16(11-21)20-24(22,23)19-17(13(4)5)9-15(12(2)3)10-18(19)14(6)7/h1,9-10,12-14,16,20-21H,11H2,2-7H3.
What are the key properties of N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 351.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybut-3-yn-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 73065065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).