N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

C19H23Cl2N3O2S — CID 146125701

IUPACN-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(N(CCN2CCCC2)Cc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C19H23Cl2N3O2S/c1-27(25,26)16-5-7-19(22-13-16)24(11-10-23-8-2-3-9-23)14-15-4-6-17(20)18(21)12-15/h4-7,12-13H,2-3,8-11,14H2,1H3
InChIKeySMHSKQVWRWXLMD-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.89
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (PubChem CID 146125701) has the molecular formula C19H23Cl2N3O2S and a molecular weight of 428.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
PubChem CID146125701
Molecular FormulaC19H23Cl2N3O2S
Molecular Weight428.39 g/mol
Exact Mass427.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(N(CCN2CCCC2)Cc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C19H23Cl2N3O2S/c1-27(25,26)16-5-7-19(22-13-16)24(11-10-23-8-2-3-9-23)14-15-4-6-17(20)18(21)12-15/h4-7,12-13H,2-3,8-11,14H2,1H3
InChIKeySMHSKQVWRWXLMD-UHFFFAOYSA-N
XLogP3.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (CID 146125701) is N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is CS(=O)(=O)c1ccc(N(CCN2CCCC2)Cc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The InChIKey is SMHSKQVWRWXLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O2S/c1-27(25,26)16-5-7-19(22-13-16)24(11-10-23-8-2-3-9-23)14-15-4-6-17(20)18(21)12-15/h4-7,12-13H,2-3,8-11,14H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine has a molecular weight of 428.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is sourced from PubChem (CID 146125701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).