1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane

C8H18N4O2S — CID 87527907

IUPAC1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane
SMILESCC(C)CCN(C(C)C)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H18N4O2S/c1-7(2)5-6-12(8(3)4)15(13,14)11-10-9/h7-8H,5-6H2,1-4H3
InChIKeyYHPFDHSPILZKAO-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.30
Rot. Bonds6

About 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane

1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane (PubChem CID 87527907) has the molecular formula C8H18N4O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane.

Molecular Properties

Compound Name1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane
PubChem CID87527907
Molecular FormulaC8H18N4O2S
Molecular Weight234.32 g/mol
Exact Mass234.12
IUPAC Name1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane
SMILESCC(C)CCN(C(C)C)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H18N4O2S/c1-7(2)5-6-12(8(3)4)15(13,14)11-10-9/h7-8H,5-6H2,1-4H3
InChIKeyYHPFDHSPILZKAO-UHFFFAOYSA-N
XLogP2.30
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane?
The IUPAC name of 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane (CID 87527907) is 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane.
What is the SMILES notation for 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane?
The canonical SMILES for 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane is CC(C)CCN(C(C)C)S(=O)(=O)N=[N+]=[N-].
What is the InChIKey of 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane?
The InChIKey is YHPFDHSPILZKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2S/c1-7(2)5-6-12(8(3)4)15(13,14)11-10-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane?
1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane has a molecular weight of 234.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azidosulfonyl(propan-2-yl)amino]-3-methylbutane is sourced from PubChem (CID 87527907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).