N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride

C24H32ClN3O4S2 — CID 24829086

IUPACN-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride
SMILESC=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C24H31N3O4S2.ClH/c1-19(2)17-26(32(28,29)21-11-7-5-8-12-21)23-15-25-16-24(23)27(18-20(3)4)33(30,31)22-13-9-6-10-14-22;/h5-14,23-25H,1,3,15-18H2,2,4H3;1H/t23-,24-;/m0./s1
InChIKeyATNMIJRVFFYAAB-UKOKCHKQSA-N
MW526.12 g/mol
LogP3.28
Rot. Bonds10

About N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride

N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride (PubChem CID 24829086) has the molecular formula C24H32ClN3O4S2 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride
PubChem CID24829086
Molecular FormulaC24H32ClN3O4S2
Molecular Weight526.12 g/mol
Exact Mass525.15
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride
SMILESC=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C24H31N3O4S2.ClH/c1-19(2)17-26(32(28,29)21-11-7-5-8-12-21)23-15-25-16-24(23)27(18-20(3)4)33(30,31)22-13-9-6-10-14-22;/h5-14,23-25H,1,3,15-18H2,2,4H3;1H/t23-,24-;/m0./s1
InChIKeyATNMIJRVFFYAAB-UKOKCHKQSA-N
XLogP3.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.12
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride (CID 24829086) is N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride is C=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride?
The InChIKey is ATNMIJRVFFYAAB-UKOKCHKQSA-N. The full InChI is InChI=1S/C24H31N3O4S2.ClH/c1-19(2)17-26(32(28,29)21-11-7-5-8-12-21)23-15-25-16-24(23)27(18-20(3)4)33(30,31)22-13-9-6-10-14-22;/h5-14,23-25H,1,3,15-18H2,2,4H3;1H/t23-,24-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride?
N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride has a molecular weight of 526.12 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[benzenesulfonyl(2-methylprop-2-enyl)amino]pyrrolidin-3-yl]-N-(2-methylprop-2-enyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 24829086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).