4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide

C25H28N2O2S — CID 24886137

IUPAC4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-20-6-5-18-27(20)19-17-21-9-11-22(12-10-21)23-13-15-25(16-14-23)30(28,29)26-24-7-3-2-4-8-24/h2-4,7-16,20,26H,5-6,17-19H2,1H3/t20-/m1/s1
InChIKeyRFAXDYWZHZWHAW-HXUWFJFHSA-N
MW420.58 g/mol
LogP5.18
Rot. Bonds7

About 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide

4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide (PubChem CID 24886137) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide
PubChem CID24886137
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-20-6-5-18-27(20)19-17-21-9-11-22(12-10-21)23-13-15-25(16-14-23)30(28,29)26-24-7-3-2-4-8-24/h2-4,7-16,20,26H,5-6,17-19H2,1H3/t20-/m1/s1
InChIKeyRFAXDYWZHZWHAW-HXUWFJFHSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide (CID 24886137) is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide?
The InChIKey is RFAXDYWZHZWHAW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-20-6-5-18-27(20)19-17-21-9-11-22(12-10-21)23-13-15-25(16-14-23)30(28,29)26-24-7-3-2-4-8-24/h2-4,7-16,20,26H,5-6,17-19H2,1H3/t20-/m1/s1.
What are the key properties of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide?
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 24886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).