N-(3-bromopropyl)-2-methylpropane-2-sulfonamide

C7H16BrNO2S — CID 63688806

IUPACN-(3-bromopropyl)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCBr
InChIInChI=1S/C7H16BrNO2S/c1-7(2,3)12(10,11)9-6-4-5-8/h9H,4-6H2,1-3H3
InChIKeyVSTUVMJMPVNNOU-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.49
Rot. Bonds4

About N-(3-bromopropyl)-2-methylpropane-2-sulfonamide

N-(3-bromopropyl)-2-methylpropane-2-sulfonamide (PubChem CID 63688806) has the molecular formula C7H16BrNO2S and a molecular weight of 258.18 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-methylpropane-2-sulfonamide
PubChem CID63688806
Molecular FormulaC7H16BrNO2S
Molecular Weight258.18 g/mol
Exact Mass257.01
IUPAC NameN-(3-bromopropyl)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCBr
InChIInChI=1S/C7H16BrNO2S/c1-7(2,3)12(10,11)9-6-4-5-8/h9H,4-6H2,1-3H3
InChIKeyVSTUVMJMPVNNOU-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-methylpropane-2-sulfonamide?
The IUPAC name of N-(3-bromopropyl)-2-methylpropane-2-sulfonamide (CID 63688806) is N-(3-bromopropyl)-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-(3-bromopropyl)-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)-2-methylpropane-2-sulfonamide?
The InChIKey is VSTUVMJMPVNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S/c1-7(2,3)12(10,11)9-6-4-5-8/h9H,4-6H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-2-methylpropane-2-sulfonamide?
N-(3-bromopropyl)-2-methylpropane-2-sulfonamide has a molecular weight of 258.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 63688806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).