2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide

C25H31Cl2N2O4PS — CID 137391568

IUPAC2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide
SMILESCC(CC1=CCCN(S(C)(=O)=O)C1)NC(=O)c1c(Cl)cc(CCP(C)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C25H31Cl2N2O4PS/c1-17(12-19-6-5-10-29(16-19)35(3,32)33)28-25(31)24-22(26)13-18(14-23(24)27)9-11-34(2)21-8-4-7-20(30)15-21/h4,6-8,13-15,17,30H,5,9-12,16H2,1-3H3,(H,28,31)
InChIKeyJWUUFXXHBKXHEY-UHFFFAOYSA-N
MW557.48 g/mol
LogP4.78
Rot. Bonds9

About 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide

2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide (PubChem CID 137391568) has the molecular formula C25H31Cl2N2O4PS and a molecular weight of 557.48 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide
PubChem CID137391568
Molecular FormulaC25H31Cl2N2O4PS
Molecular Weight557.48 g/mol
Exact Mass556.11
IUPAC Name2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide
SMILESCC(CC1=CCCN(S(C)(=O)=O)C1)NC(=O)c1c(Cl)cc(CCP(C)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C25H31Cl2N2O4PS/c1-17(12-19-6-5-10-29(16-19)35(3,32)33)28-25(31)24-22(26)13-18(14-23(24)27)9-11-34(2)21-8-4-7-20(30)15-21/h4,6-8,13-15,17,30H,5,9-12,16H2,1-3H3,(H,28,31)
InChIKeyJWUUFXXHBKXHEY-UHFFFAOYSA-N
XLogP4.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 177314841
2-chloro-N-[(2R)-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]pyridine-4-carboxamide
CID 95204797
2-chloro-5-morpholin-4-ylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 35728362
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N-[1-(2,4-dichlorophenyl)propan-2-yl]-3-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 60618882
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
CID 143677108
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 89489460

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide (CID 137391568) is 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide is CC(CC1=CCCN(S(C)(=O)=O)C1)NC(=O)c1c(Cl)cc(CCP(C)c2cccc(O)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide?
The InChIKey is JWUUFXXHBKXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N2O4PS/c1-17(12-19-6-5-10-29(16-19)35(3,32)33)28-25(31)24-22(26)13-18(14-23(24)27)9-11-34(2)21-8-4-7-20(30)15-21/h4,6-8,13-15,17,30H,5,9-12,16H2,1-3H3,(H,28,31).
What are the key properties of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide?
2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide has a molecular weight of 557.48 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphanyl]ethyl]-N-[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-yl]benzamide is sourced from PubChem (CID 137391568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).