N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide

C10H22BrNO3S — CID 80673178

IUPACN-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C10H22BrNO3S/c1-10(2,3)8-16(13,14)12(4)6-9(11)7-15-5/h9H,6-8H2,1-5H3
InChIKeyOVRFNCOPJNTCPK-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.70
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide

N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide (PubChem CID 80673178) has the molecular formula C10H22BrNO3S and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
PubChem CID80673178
Molecular FormulaC10H22BrNO3S
Molecular Weight316.26 g/mol
Exact Mass315.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C10H22BrNO3S/c1-10(2,3)8-16(13,14)12(4)6-9(11)7-15-5/h9H,6-8H2,1-5H3
InChIKeyOVRFNCOPJNTCPK-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide (CID 80673178) is N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide is COCC(Br)CN(C)S(=O)(=O)CC(C)(C)C.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide?
The InChIKey is OVRFNCOPJNTCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrNO3S/c1-10(2,3)8-16(13,14)12(4)6-9(11)7-15-5/h9H,6-8H2,1-5H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide?
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide has a molecular weight of 316.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide is sourced from PubChem (CID 80673178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).