(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine

C22H30N2O4S2 — CID 143573168

IUPAC(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(Sc1ccc(OC)c(OC)c1)[C@H]1CCN(Sc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H30N2O4S2/c1-6-24(30-18-8-10-20(26-3)22(14-18)28-5)16-11-12-23(15-16)29-17-7-9-19(25-2)21(13-17)27-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3/t16-/m0/s1
InChIKeyZDUVOTVQJDLXTP-INIZCTEOSA-N
MW450.63 g/mol
LogP4.83
Rot. Bonds10

About (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine

(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine (PubChem CID 143573168) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine
PubChem CID143573168
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(Sc1ccc(OC)c(OC)c1)[C@H]1CCN(Sc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H30N2O4S2/c1-6-24(30-18-8-10-20(26-3)22(14-18)28-5)16-11-12-23(15-16)29-17-7-9-19(25-2)21(13-17)27-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3/t16-/m0/s1
InChIKeyZDUVOTVQJDLXTP-INIZCTEOSA-N
XLogP4.83
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine?
The IUPAC name of (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine (CID 143573168) is (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine is CCN(Sc1ccc(OC)c(OC)c1)[C@H]1CCN(Sc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine?
The InChIKey is ZDUVOTVQJDLXTP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-6-24(30-18-8-10-20(26-3)22(14-18)28-5)16-11-12-23(15-16)29-17-7-9-19(25-2)21(13-17)27-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3/t16-/m0/s1.
What are the key properties of (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine?
(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine has a molecular weight of 450.63 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine is sourced from PubChem (CID 143573168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).