3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide

C14H21BrN2O3S — CID 112727228

IUPAC3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)N2CCCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-11(17-7-3-4-8-17)10-16-21(18,19)12-5-6-14(20-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyIVYCUVBWMMXBEE-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.22
Rot. Bonds6

About 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide

3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 112727228) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID112727228
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)N2CCCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-11(17-7-3-4-8-17)10-16-21(18,19)12-5-6-14(20-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyIVYCUVBWMMXBEE-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzenesulfonamide
CID 93157622
4-methoxy-3-methyl-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 112502382
3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106545497
3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55353294
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
3,4-dimethoxy-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402917
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63961409
3,4-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42960746
N-(2-piperidin-1-ylpropyl)-4-propan-2-yloxybenzenesulfonamide
CID 112502420
3-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methoxybenzenesulfonamide
CID 55913499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 112727228) is 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)N2CCCC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is IVYCUVBWMMXBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-11(17-7-3-4-8-17)10-16-21(18,19)12-5-6-14(20-2)13(15)9-12/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 112727228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).