4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide

C22H31N3O2S — CID 67071234

IUPAC4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
SMILESCCCN1CCC(c2ccc(NS(=O)(=O)c3ccc(CN(C)C)cc3)cc2)C1
InChIInChI=1S/C22H31N3O2S/c1-4-14-25-15-13-20(17-25)19-7-9-21(10-8-19)23-28(26,27)22-11-5-18(6-12-22)16-24(2)3/h5-12,20,23H,4,13-17H2,1-3H3
InChIKeyXAAPYHYQYYKMLD-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.75
Rot. Bonds8

About 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide

4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide (PubChem CID 67071234) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
PubChem CID67071234
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
SMILESCCCN1CCC(c2ccc(NS(=O)(=O)c3ccc(CN(C)C)cc3)cc2)C1
InChIInChI=1S/C22H31N3O2S/c1-4-14-25-15-13-20(17-25)19-7-9-21(10-8-19)23-28(26,27)22-11-5-18(6-12-22)16-24(2)3/h5-12,20,23H,4,13-17H2,1-3H3
InChIKeyXAAPYHYQYYKMLD-UHFFFAOYSA-N
XLogP3.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azetidin-1-yl)-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071474
4-cyano-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071541
4-ethenyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071463
4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 16752628
4-morpholin-4-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071295
3-fluoro-4-prop-1-en-2-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071267
3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68950568
3-(difluoromethoxy)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 68954670
4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 67071258
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 68949995
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide;hydrochloride
CID 68949994
4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
CID 67071389

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide (CID 67071234) is 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide is CCCN1CCC(c2ccc(NS(=O)(=O)c3ccc(CN(C)C)cc3)cc2)C1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is XAAPYHYQYYKMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-14-25-15-13-20(17-25)19-7-9-21(10-8-19)23-28(26,27)22-11-5-18(6-12-22)16-24(2)3/h5-12,20,23H,4,13-17H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide?
4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 401.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67071234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).