3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide

C9H19BrN2O2S — CID 80674172

IUPAC3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCC(CBr)C1
InChIInChI=1S/C9H19BrN2O2S/c1-8(2)11(3)15(13,14)12-5-4-9(6-10)7-12/h8-9H,4-7H2,1-3H3
InChIKeyOSHGJUVVXNICDT-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.29
Rot. Bonds4

About 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide

3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide (PubChem CID 80674172) has the molecular formula C9H19BrN2O2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
PubChem CID80674172
Molecular FormulaC9H19BrN2O2S
Molecular Weight299.23 g/mol
Exact Mass298.04
IUPAC Name3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCC(CBr)C1
InChIInChI=1S/C9H19BrN2O2S/c1-8(2)11(3)15(13,14)12-5-4-9(6-10)7-12/h8-9H,4-7H2,1-3H3
InChIKeyOSHGJUVVXNICDT-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 94340197
3-hydroxy-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 62917299
4-(2-bromoethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82700863
N-methyl-3-[(2-methylpropylamino)methyl]-N-propan-2-ylpiperidine-1-sulfonamide
CID 63878251
3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine
CID 80674505
(3S)-N,3-dimethyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 104976646
N,3-dimethyl-N-propan-2-ylazetidine-1-sulfonamide
CID 130645144
N-(1-bromopropan-2-yl)-N,3-dimethylpiperidine-1-sulfonamide
CID 104556348
4-cyano-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 62075219
1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 80673941
3,4-dihydroxy-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 106672575
4-(2-chloroethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82701865

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide?
The IUPAC name of 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide (CID 80674172) is 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide.
What is the SMILES notation for 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide?
The canonical SMILES for 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide is CC(C)N(C)S(=O)(=O)N1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide?
The InChIKey is OSHGJUVVXNICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN2O2S/c1-8(2)11(3)15(13,14)12-5-4-9(6-10)7-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide?
3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide has a molecular weight of 299.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 80674172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).