[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C19H28ClN3O4S — CID 45214837

IUPAC[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1
InChIInChI=1S/C19H28ClN3O4S/c1-21(2)15-6-9-22(13-15)19(24)14-4-5-18(17(20)12-14)27-16-7-10-23(11-8-16)28(3,25)26/h4-5,12,15-16H,6-11,13H2,1-3H3
InChIKeyLADUHAJMSCFWRD-UHFFFAOYSA-N
MW429.97 g/mol
LogP1.92
Rot. Bonds5

About [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 45214837) has the molecular formula C19H28ClN3O4S and a molecular weight of 429.97 g/mol. Its IUPAC name is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID45214837
Molecular FormulaC19H28ClN3O4S
Molecular Weight429.97 g/mol
Exact Mass429.15
IUPAC Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1
InChIInChI=1S/C19H28ClN3O4S/c1-21(2)15-6-9-22(13-15)19(24)14-4-5-18(17(20)12-14)27-16-7-10-23(11-8-16)28(3,25)26/h4-5,12,15-16H,6-11,13H2,1-3H3
InChIKeyLADUHAJMSCFWRD-UHFFFAOYSA-N
XLogP1.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
CID 72870356
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 42094721
3-chloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42518079
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
N-benzyl-3-chloro-N-ethyl-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 26331767
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 45214837) is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1.
What is the InChIKey of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is LADUHAJMSCFWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4S/c1-21(2)15-6-9-22(13-15)19(24)14-4-5-18(17(20)12-14)27-16-7-10-23(11-8-16)28(3,25)26/h4-5,12,15-16H,6-11,13H2,1-3H3.
What are the key properties of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 429.97 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45214837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).