3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

C14H20BrClN2O2S — CID 106611017

IUPAC3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)12-3-4-14(16)13(15)7-12/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyXSAQNDMOMKFERS-UHFFFAOYSA-N
MW395.75 g/mol
LogP3.11
Rot. Bonds5

About 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 106611017) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID106611017
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)12-3-4-14(16)13(15)7-12/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyXSAQNDMOMKFERS-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207385
6-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61215514
5-chloro-6-oxo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-pyridine-3-sulfonamide
CID 64607317
3-bromo-4-chloro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106612261
5-bromo-2-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207007
3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63322314
3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106545497
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
4-phenyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887580
2-(methylamino)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62158541
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
1-(3,4-dichlorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207358

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 106611017) is 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is CC(C)N1CCC(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is XSAQNDMOMKFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)12-3-4-14(16)13(15)7-12/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 395.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106611017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).