4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide

C23H32N2O2S — CID 16752628

IUPAC4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(C)CC)cc3)cc2)C1
InChIInChI=1S/C23H32N2O2S/c1-4-15-25-16-14-21(17-25)20-6-10-22(11-7-20)24-28(26,27)23-12-8-19(9-13-23)18(3)5-2/h6-13,18,21,24H,4-5,14-17H2,1-3H3/t18?,21-/m1/s1
InChIKeyYZWNSLBGHPGLEK-BDPMCISCSA-N
MW400.59 g/mol
LogP5.20
Rot. Bonds8

About 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide

4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide (PubChem CID 16752628) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
PubChem CID16752628
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(C)CC)cc3)cc2)C1
InChIInChI=1S/C23H32N2O2S/c1-4-15-25-16-14-21(17-25)20-6-10-22(11-7-20)24-28(26,27)23-12-8-19(9-13-23)18(3)5-2/h6-13,18,21,24H,4-5,14-17H2,1-3H3/t18?,21-/m1/s1
InChIKeyYZWNSLBGHPGLEK-BDPMCISCSA-N
XLogP5.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide with MolForge

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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-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071234
4-morpholin-4-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071295
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
CID 67071389
3-fluoro-4-prop-1-en-2-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071267
3-(difluoromethoxy)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 68954670
3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68950568
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide (CID 16752628) is 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide is CCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(C)CC)cc3)cc2)C1.
What is the InChIKey of 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The InChIKey is YZWNSLBGHPGLEK-BDPMCISCSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-4-15-25-16-14-21(17-25)20-6-10-22(11-7-20)24-28(26,27)23-12-8-19(9-13-23)18(3)5-2/h6-13,18,21,24H,4-5,14-17H2,1-3H3/t18?,21-/m1/s1.
What are the key properties of 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide has a molecular weight of 400.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 16752628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).