N-bromo-1-chloro-N-propylmethanesulfonamide

C4H9BrClNO2S — CID 118574647

IUPACN-bromo-1-chloro-N-propylmethanesulfonamide
SMILESCCCN(Br)S(=O)(=O)CCl
InChIInChI=1S/C4H9BrClNO2S/c1-2-3-7(5)10(8,9)4-6/h2-4H2,1H3
InChIKeyGBEFSAYHZGPOHM-UHFFFAOYSA-N
MW250.54 g/mol
LogP1.53
Rot. Bonds4

About N-bromo-1-chloro-N-propylmethanesulfonamide

N-bromo-1-chloro-N-propylmethanesulfonamide (PubChem CID 118574647) has the molecular formula C4H9BrClNO2S and a molecular weight of 250.54 g/mol. Its IUPAC name is N-bromo-1-chloro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-bromo-1-chloro-N-propylmethanesulfonamide
PubChem CID118574647
Molecular FormulaC4H9BrClNO2S
Molecular Weight250.54 g/mol
Exact Mass248.92
IUPAC NameN-bromo-1-chloro-N-propylmethanesulfonamide
SMILESCCCN(Br)S(=O)(=O)CCl
InChIInChI=1S/C4H9BrClNO2S/c1-2-3-7(5)10(8,9)4-6/h2-4H2,1H3
InChIKeyGBEFSAYHZGPOHM-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.54
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bromo-1-chloro-N-propylmethanesulfonamide?
The IUPAC name of N-bromo-1-chloro-N-propylmethanesulfonamide (CID 118574647) is N-bromo-1-chloro-N-propylmethanesulfonamide.
What is the SMILES notation for N-bromo-1-chloro-N-propylmethanesulfonamide?
The canonical SMILES for N-bromo-1-chloro-N-propylmethanesulfonamide is CCCN(Br)S(=O)(=O)CCl.
What is the InChIKey of N-bromo-1-chloro-N-propylmethanesulfonamide?
The InChIKey is GBEFSAYHZGPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrClNO2S/c1-2-3-7(5)10(8,9)4-6/h2-4H2,1H3.
What are the key properties of N-bromo-1-chloro-N-propylmethanesulfonamide?
N-bromo-1-chloro-N-propylmethanesulfonamide has a molecular weight of 250.54 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-1-chloro-N-propylmethanesulfonamide is sourced from PubChem (CID 118574647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).