N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride

C18H23Cl2N3O4S — CID 119892844

IUPACN-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCS(=O)(=O)c1cccc(Oc2ncccc2CNC(=O)C2CCNC2)c1.Cl.Cl
InChIInChI=1S/C18H21N3O4S.2ClH/c1-26(23,24)16-6-2-5-15(10-16)25-18-14(4-3-8-20-18)12-21-17(22)13-7-9-19-11-13;;/h2-6,8,10,13,19H,7,9,11-12H2,1H3,(H,21,22);2*1H
InChIKeyMHGHBYCOSNXXIN-UHFFFAOYSA-N
MW448.37 g/mol
LogP2.35
Rot. Bonds6

About N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride

N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 119892844) has the molecular formula C18H23Cl2N3O4S and a molecular weight of 448.37 g/mol. Its IUPAC name is N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID119892844
Molecular FormulaC18H23Cl2N3O4S
Molecular Weight448.37 g/mol
Exact Mass447.08
IUPAC NameN-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCS(=O)(=O)c1cccc(Oc2ncccc2CNC(=O)C2CCNC2)c1.Cl.Cl
InChIInChI=1S/C18H21N3O4S.2ClH/c1-26(23,24)16-6-2-5-15(10-16)25-18-14(4-3-8-20-18)12-21-17(22)13-7-9-19-11-13;;/h2-6,8,10,13,19H,7,9,11-12H2,1H3,(H,21,22);2*1H
InChIKeyMHGHBYCOSNXXIN-UHFFFAOYSA-N
XLogP2.35
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylmethylamino)-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]acetamide
CID 119892827
(3R)-N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 95191447
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 56757836
4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 120597184
(3S)-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 81124657
3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide
CID 146124282
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-3-carboxamide
CID 119847102
N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119892786
N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119869411
N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 119902780
N-[[2-(benzenesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745101
N-[4-(3-methylsulfonylphenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119331518

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 119892844) is N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is CS(=O)(=O)c1cccc(Oc2ncccc2CNC(=O)C2CCNC2)c1.Cl.Cl.
What is the InChIKey of N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is MHGHBYCOSNXXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.2ClH/c1-26(23,24)16-6-2-5-15(10-16)25-18-14(4-3-8-20-18)12-21-17(22)13-7-9-19-11-13;;/h2-6,8,10,13,19H,7,9,11-12H2,1H3,(H,21,22);2*1H.
What are the key properties of N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 448.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119892844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).