N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide

C23H32N2O3S — CID 24887831

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1
InChIInChI=1S/C23H32N2O3S/c1-18-5-4-15-25(18)16-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(27,28)24-23(2,3)17-26/h6-13,18,24,26H,4-5,14-17H2,1-3H3/t18-/m1/s1
InChIKeyFDPGOPOKKSRVOC-GOSISDBHSA-N
MW416.59 g/mol
LogP3.43
Rot. Bonds8

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

N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 24887831) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID24887831
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1
InChIInChI=1S/C23H32N2O3S/c1-18-5-4-15-25(18)16-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(27,28)24-23(2,3)17-26/h6-13,18,24,26H,4-5,14-17H2,1-3H3/t18-/m1/s1
InChIKeyFDPGOPOKKSRVOC-GOSISDBHSA-N
XLogP3.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide (CID 24887831) is N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is FDPGOPOKKSRVOC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-18-5-4-15-25(18)16-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(27,28)24-23(2,3)17-26/h6-13,18,24,26H,4-5,14-17H2,1-3H3/t18-/m1/s1.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24887831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).