4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

C25H29N3O2S — CID 24884859

IUPAC4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-20-3-2-17-28(20)18-14-21-4-6-23(7-5-21)24-8-10-25(11-9-24)31(29,30)27-19-22-12-15-26-16-13-22/h4-13,15-16,20,27H,2-3,14,17-19H2,1H3/t20-/m1/s1
InChIKeyZYMJMWREXWNTOA-HXUWFJFHSA-N
MW435.59 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 24884859) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID24884859
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-20-3-2-17-28(20)18-14-21-4-6-23(7-5-21)24-8-10-25(11-9-24)31(29,30)27-19-22-12-15-26-16-13-22/h4-13,15-16,20,27H,2-3,14,17-19H2,1H3/t20-/m1/s1
InChIKeyZYMJMWREXWNTOA-HXUWFJFHSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vonoprazan
CID 15981397
trans-(1S,2R)-2-[2-(benzenesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9823280
4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
1-Benzenesulfonyl-3-piperidin-4-yl-1H-indole
CID 44388931
4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide
CID 71455101
2,4,6-trimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 676052
3-{1-[(2,3,4-Trimethylphenyl)sulfonyl]piperidin-2-yl}pyridine
CID 4563535

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 24884859) is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is ZYMJMWREXWNTOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-20-3-2-17-28(20)18-14-21-4-6-23(7-5-21)24-8-10-25(11-9-24)31(29,30)27-19-22-12-15-26-16-13-22/h4-13,15-16,20,27H,2-3,14,17-19H2,1H3/t20-/m1/s1.
What are the key properties of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 435.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 24884859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).