4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C18H21BrN2O2S — CID 38258362

IUPAC4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1CN1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O2S/c19-17-7-9-18(10-8-17)24(22,23)20-13-15-5-1-2-6-16(15)14-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-14H2
InChIKeyVTUJJOZVGUEBCS-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.52
Rot. Bonds6

About 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 38258362) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID38258362
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1CN1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O2S/c19-17-7-9-18(10-8-17)24(22,23)20-13-15-5-1-2-6-16(15)14-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-14H2
InChIKeyVTUJJOZVGUEBCS-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 26542141
2-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 9452865
4-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 31534702
3-chloro-4-cyano-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 55904626
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
3-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 26542199
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide
CID 47029544
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9190592
N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide
CID 61210217

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 38258362) is 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccccc1CN1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is VTUJJOZVGUEBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c19-17-7-9-18(10-8-17)24(22,23)20-13-15-5-1-2-6-16(15)14-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-14H2.
What are the key properties of 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 409.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 38258362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).