4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid

C17H29NO3S2 — CID 89358861

IUPAC4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)C(C)(C)SC(C)(C)CN
InChIInChI=1S/C17H29NO3S2/c1-12(2)15(17(5,6)22-16(3,4)11-18)13-7-9-14(10-8-13)23(19,20)21/h7-10,12,15H,11,18H2,1-6H3,(H,19,20,21)
InChIKeyDUIAQKSPVBIQFV-UHFFFAOYSA-N
MW359.56 g/mol
LogP3.92
Rot. Bonds7

About 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid

4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid (PubChem CID 89358861) has the molecular formula C17H29NO3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid
PubChem CID89358861
Molecular FormulaC17H29NO3S2
Molecular Weight359.56 g/mol
Exact Mass359.16
IUPAC Name4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)C(C)(C)SC(C)(C)CN
InChIInChI=1S/C17H29NO3S2/c1-12(2)15(17(5,6)22-16(3,4)11-18)13-7-9-14(10-8-13)23(19,20)21/h7-10,12,15H,11,18H2,1-6H3,(H,19,20,21)
InChIKeyDUIAQKSPVBIQFV-UHFFFAOYSA-N
XLogP3.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid (CID 89358861) is 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid is CC(C)C(c1ccc(S(=O)(=O)O)cc1)C(C)(C)SC(C)(C)CN.
What is the InChIKey of 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid?
The InChIKey is DUIAQKSPVBIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S2/c1-12(2)15(17(5,6)22-16(3,4)11-18)13-7-9-14(10-8-13)23(19,20)21/h7-10,12,15H,11,18H2,1-6H3,(H,19,20,21).
What are the key properties of 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid?
4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid has a molecular weight of 359.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 89358861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).