N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide

C15H24N2O3S — CID 43598434

IUPACN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(C)[C@@H]2CNC[C@H]2O)cc1
InChIInChI=1S/C15H24N2O3S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)17(3)14-9-16-10-15(14)18/h4-7,11,14-16,18H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyHUBLPJDJFIJIAE-HUUCEWRRSA-N
MW312.44 g/mol
LogP0.84
Rot. Bonds5

About N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 43598434) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
PubChem CID43598434
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(C)[C@@H]2CNC[C@H]2O)cc1
InChIInChI=1S/C15H24N2O3S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)17(3)14-9-16-10-15(14)18/h4-7,11,14-16,18H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyHUBLPJDJFIJIAE-HUUCEWRRSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 112820136
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 55060733
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
N,N-bis[4-(2-methylpropyl)phenyl]benzenesulfonamide
CID 141472327
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 120659592
N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519189
(2S)-2-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120717091
N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride
CID 24829086
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-2-propan-2-yloxyethanesulfonamide
CID 79594745

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide (CID 43598434) is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)N(C)[C@@H]2CNC[C@H]2O)cc1.
What is the InChIKey of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is HUBLPJDJFIJIAE-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)17(3)14-9-16-10-15(14)18/h4-7,11,14-16,18H,8-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide?
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 43598434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).