(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

C16H22Cl2N2O2S — CID 11153118

IUPAC(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(N(Cc2ccc(Cl)cc2Cl)[C@H]2CCNC2)CC1
InChIInChI=1S/C16H22Cl2N2O2S/c17-13-2-1-12(16(18)9-13)11-20(15-3-6-19-10-15)14-4-7-23(21,22)8-5-14/h1-2,9,14-15,19H,3-8,10-11H2/t15-/m0/s1
InChIKeyUHOSXTKMUKIXQY-HNNXBMFYSA-N
MW377.34 g/mol
LogP2.73
Rot. Bonds4

About (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (PubChem CID 11153118) has the molecular formula C16H22Cl2N2O2S and a molecular weight of 377.34 g/mol. Its IUPAC name is (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
PubChem CID11153118
Molecular FormulaC16H22Cl2N2O2S
Molecular Weight377.34 g/mol
Exact Mass376.08
IUPAC Name(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(N(Cc2ccc(Cl)cc2Cl)[C@H]2CCNC2)CC1
InChIInChI=1S/C16H22Cl2N2O2S/c17-13-2-1-12(16(18)9-13)11-20(15-3-6-19-10-15)14-4-7-23(21,22)8-5-14/h1-2,9,14-15,19H,3-8,10-11H2/t15-/m0/s1
InChIKeyUHOSXTKMUKIXQY-HNNXBMFYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 69171921
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410
N-[(2-chloro-5-methoxyphenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120966581
N-[(2,4-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11602353
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551541
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857
N-[(4-bromo-3-chlorophenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120842429
N-[(2,4-dichlorophenyl)methyl]-N-[(1-fluorocyclopropyl)methyl]piperidin-4-amine
CID 58624333
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (CID 11153118) is (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is O=S1(=O)CCC(N(Cc2ccc(Cl)cc2Cl)[C@H]2CCNC2)CC1.
What is the InChIKey of (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The InChIKey is UHOSXTKMUKIXQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2S/c17-13-2-1-12(16(18)9-13)11-20(15-3-6-19-10-15)14-4-7-23(21,22)8-5-14/h1-2,9,14-15,19H,3-8,10-11H2/t15-/m0/s1.
What are the key properties of (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine has a molecular weight of 377.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 11153118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).