2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid

C9H18ClNO4S — CID 176869498

IUPAC2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)CC(=O)N(Cl)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C9H18ClNO4S/c1-7(2)5-8(12)11(10)9(3,4)6-16(13,14)15/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyBZBAPPDGGOHBNN-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.68
Rot. Bonds5

About 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid

2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 176869498) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid
PubChem CID176869498
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Name2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)CC(=O)N(Cl)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C9H18ClNO4S/c1-7(2)5-8(12)11(10)9(3,4)6-16(13,14)15/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyBZBAPPDGGOHBNN-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid (CID 176869498) is 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid is CC(C)CC(=O)N(Cl)C(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is BZBAPPDGGOHBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-7(2)5-8(12)11(10)9(3,4)6-16(13,14)15/h7H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid?
2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 271.77 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(3-methylbutanoyl)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 176869498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).