3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide

C18H18BrN3O2S — CID 119038418

IUPAC3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1c(Br)cccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H18BrN3O2S/c19-17-7-4-8-18(16(17)11-20)25(23,24)21-12-14-9-10-22(13-14)15-5-2-1-3-6-15/h1-8,14,21H,9-10,12-13H2
InChIKeyXILYMRJUBYCOTH-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.13
Rot. Bonds5

About 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide

3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 119038418) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID119038418
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1c(Br)cccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H18BrN3O2S/c19-17-7-4-8-18(16(17)11-20)25(23,24)21-12-14-9-10-22(13-14)15-5-2-1-3-6-15/h1-8,14,21H,9-10,12-13H2
InChIKeyXILYMRJUBYCOTH-UHFFFAOYSA-N
XLogP3.13
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640329
2-chloro-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640667
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
2-methoxy-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640333
1,3-dimethyl-2,4-dioxo-6-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 36833360
3-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 110413703
2-bromo-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108343
2-cyano-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 86043457
2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 136581741
2-cyano-3-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethyl)benzenesulfonamide
CID 129005301

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 119038418) is 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide is N#Cc1c(Br)cccc1S(=O)(=O)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is XILYMRJUBYCOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-17-7-4-8-18(16(17)11-20)25(23,24)21-12-14-9-10-22(13-14)15-5-2-1-3-6-15/h1-8,14,21H,9-10,12-13H2.
What are the key properties of 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide?
3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 420.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 119038418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).