1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

C21H26N2O4S — CID 42681490

IUPAC1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC1c1ccccc1C
InChIInChI=1S/C21H26N2O4S/c1-16-8-6-7-11-18(16)19-14-23(15-20(19)21(24)22-12-13-27-2)28(25,26)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,22,24)
InChIKeyKSCHBTKNHTUXQY-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.16
Rot. Bonds7

About 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 42681490) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID42681490
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC1c1ccccc1C
InChIInChI=1S/C21H26N2O4S/c1-16-8-6-7-11-18(16)19-14-23(15-20(19)21(24)22-12-13-27-2)28(25,26)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,22,24)
InChIKeyKSCHBTKNHTUXQY-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152991
(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 129427375
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
(3S,4S)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152688
(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152687
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149402
1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133166023
(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 129426539

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 42681490) is 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is COCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC1c1ccccc1C.
What is the InChIKey of 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KSCHBTKNHTUXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-8-6-7-11-18(16)19-14-23(15-20(19)21(24)22-12-13-27-2)28(25,26)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).