3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide

C23H30Cl2N4O2S — CID 143632106

IUPAC3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide
SMILESCN(C)C1CCCN(c2ccc(NC(=O)CCN(C)S(=O)c3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C23H30Cl2N4O2S/c1-27(2)19-6-5-14-29(16-19)18-11-9-17(10-12-18)26-22(30)13-15-28(3)32(31)21-8-4-7-20(24)23(21)25/h4,7-12,19H,5-6,13-16H2,1-3H3,(H,26,30)
InChIKeyXCFOGTZRPODKGS-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.51
Rot. Bonds8

About 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide

3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide (PubChem CID 143632106) has the molecular formula C23H30Cl2N4O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide
PubChem CID143632106
Molecular FormulaC23H30Cl2N4O2S
Molecular Weight497.49 g/mol
Exact Mass496.15
IUPAC Name3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide
SMILESCN(C)C1CCCN(c2ccc(NC(=O)CCN(C)S(=O)c3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C23H30Cl2N4O2S/c1-27(2)19-6-5-14-29(16-19)18-11-9-17(10-12-18)26-22(30)13-15-28(3)32(31)21-8-4-7-20(24)23(21)25/h4,7-12,19H,5-6,13-16H2,1-3H3,(H,26,30)
InChIKeyXCFOGTZRPODKGS-UHFFFAOYSA-N
XLogP4.51
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]propanamide
CID 143632733
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632317
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
3-[butyl(methyl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 108795373
2-(2,3-dichloroanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109010505
3-[acetyl(cyclopentyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113116428
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 43701399
N-carbamoyl-3-[methyl-[(3S)-1-phenylpiperidin-3-yl]amino]propanamide
CID 96522063
3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 18165019
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide?
The IUPAC name of 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide (CID 143632106) is 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide?
The canonical SMILES for 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide is CN(C)C1CCCN(c2ccc(NC(=O)CCN(C)S(=O)c3cccc(Cl)c3Cl)cc2)C1.
What is the InChIKey of 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide?
The InChIKey is XCFOGTZRPODKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2S/c1-27(2)19-6-5-14-29(16-19)18-11-9-17(10-12-18)26-22(30)13-15-28(3)32(31)21-8-4-7-20(24)23(21)25/h4,7-12,19H,5-6,13-16H2,1-3H3,(H,26,30).
What are the key properties of 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide?
3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide has a molecular weight of 497.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 143632106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).