N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine

C22H22ClN3S — CID 144961575

IUPACN-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
SMILESClc1ccc(SNC2CCN(Cc3ccc(-c4ccccc4)cc3)C2)nc1
InChIInChI=1S/C22H22ClN3S/c23-20-10-11-22(24-14-20)27-25-21-12-13-26(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,25H,12-13,15-16H2
InChIKeyIMUHQUJAJJNLSW-UHFFFAOYSA-N
MW395.96 g/mol
LogP5.27
Rot. Bonds6

About N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine

N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 144961575) has the molecular formula C22H22ClN3S and a molecular weight of 395.96 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
PubChem CID144961575
Molecular FormulaC22H22ClN3S
Molecular Weight395.96 g/mol
Exact Mass395.12
IUPAC NameN-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
SMILESClc1ccc(SNC2CCN(Cc3ccc(-c4ccccc4)cc3)C2)nc1
InChIInChI=1S/C22H22ClN3S/c23-20-10-11-22(24-14-20)27-25-21-12-13-26(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,25H,12-13,15-16H2
InChIKeyIMUHQUJAJJNLSW-UHFFFAOYSA-N
XLogP5.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.96
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-2-sulfonamide
CID 130225240
N-methyl-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 62535196
N-[(3R)-1-benzylpyrrolidin-3-yl]-5,6-bis(4-chlorophenyl)pyrazin-2-amine
CID 71199842
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
4-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-3-sulfonamide
CID 130225238
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
1-benzyl-N-[(6-morpholin-4-yl-3-pyridinyl)sulfanyl]pyrrolidin-3-amine
CID 166097327
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-ethylpyrimidin-2-amine
CID 97203878
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 172893095

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine (CID 144961575) is N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine is Clc1ccc(SNC2CCN(Cc3ccc(-c4ccccc4)cc3)C2)nc1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is IMUHQUJAJJNLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3S/c23-20-10-11-22(24-14-20)27-25-21-12-13-26(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,25H,12-13,15-16H2.
What are the key properties of N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine?
N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 395.96 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 144961575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).