N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C23H32N2O3S — CID 164638510

IUPACN-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOCC[C@]1(NS(=O)(=O)c2ccccc2)CCN(Cc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C23H32N2O3S/c1-19(2)21-11-9-20(10-12-21)17-25-15-13-23(18-25,14-16-28-3)24-29(26,27)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyLMUDPRMPXAUPKJ-HSZRJFAPSA-N
MW416.59 g/mol
LogP3.77
Rot. Bonds9

About N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 164638510) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID164638510
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOCC[C@]1(NS(=O)(=O)c2ccccc2)CCN(Cc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C23H32N2O3S/c1-19(2)21-11-9-20(10-12-21)17-25-15-13-23(18-25,14-16-28-3)24-29(26,27)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyLMUDPRMPXAUPKJ-HSZRJFAPSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 164638510) is N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is COCC[C@]1(NS(=O)(=O)c2ccccc2)CCN(Cc2ccc(C(C)C)cc2)C1.
What is the InChIKey of N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is LMUDPRMPXAUPKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-19(2)21-11-9-20(10-12-21)17-25-15-13-23(18-25,14-16-28-3)24-29(26,27)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(2-methoxyethyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 164638510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).