[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid

C18H25NO4S — CID 90046917

IUPAC[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid
SMILESCC(C)(C)CCS(=O)(=O)c1ccc(C#CC(C)(C)NC(=O)O)cc1
InChIInChI=1S/C18H25NO4S/c1-17(2,3)12-13-24(22,23)15-8-6-14(7-9-15)10-11-18(4,5)19-16(20)21/h6-9,19H,12-13H2,1-5H3,(H,20,21)
InChIKeyRLCOVDMSEJKZDN-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.29
Rot. Bonds4

About [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid

[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid (PubChem CID 90046917) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid
PubChem CID90046917
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid
SMILESCC(C)(C)CCS(=O)(=O)c1ccc(C#CC(C)(C)NC(=O)O)cc1
InChIInChI=1S/C18H25NO4S/c1-17(2,3)12-13-24(22,23)15-8-6-14(7-9-15)10-11-18(4,5)19-16(20)21/h6-9,19H,12-13H2,1-5H3,(H,20,21)
InChIKeyRLCOVDMSEJKZDN-UHFFFAOYSA-N
XLogP3.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.29
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 [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid?
The IUPAC name of [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid (CID 90046917) is [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid.
What is the SMILES notation for [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid?
The canonical SMILES for [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid is CC(C)(C)CCS(=O)(=O)c1ccc(C#CC(C)(C)NC(=O)O)cc1.
What is the InChIKey of [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid?
The InChIKey is RLCOVDMSEJKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-17(2,3)12-13-24(22,23)15-8-6-14(7-9-15)10-11-18(4,5)19-16(20)21/h6-9,19H,12-13H2,1-5H3,(H,20,21).
What are the key properties of [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid?
[4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid has a molecular weight of 351.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid is sourced from PubChem (CID 90046917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).