4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide

C31H30Cl2NO6PS — CID 137391254

IUPAC4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc(CCP(=O)(c2cccc(O)c2)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C31H30Cl2NO6PS/c1-20(14-21-6-3-11-27(15-21)42(2,39)40)34-31(37)30-28(32)16-22(17-29(30)33)12-13-41(38,25-9-4-7-23(35)18-25)26-10-5-8-24(36)19-26/h3-11,15-20,35-36H,12-14H2,1-2H3,(H,34,37)
InChIKeyWQXSJLOXDRRPHR-UHFFFAOYSA-N
MW646.53 g/mol
LogP5.73
Rot. Bonds10

About 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide

4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide (PubChem CID 137391254) has the molecular formula C31H30Cl2NO6PS and a molecular weight of 646.53 g/mol. Its IUPAC name is 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
PubChem CID137391254
Molecular FormulaC31H30Cl2NO6PS
Molecular Weight646.53 g/mol
Exact Mass645.09
IUPAC Name4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc(CCP(=O)(c2cccc(O)c2)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C31H30Cl2NO6PS/c1-20(14-21-6-3-11-27(15-21)42(2,39)40)34-31(37)30-28(32)16-22(17-29(30)33)12-13-41(38,25-9-4-7-23(35)18-25)26-10-5-8-24(36)19-26/h3-11,15-20,35-36H,12-14H2,1-2H3,(H,34,37)
InChIKeyWQXSJLOXDRRPHR-UHFFFAOYSA-N
XLogP5.73
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.53
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 150627948
(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 177314841
(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 137391212
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
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
2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143047380
(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391166
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
CID 175047292
(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 118201112

Frequently Asked Questions

What is the IUPAC name of 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide?
The IUPAC name of 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide (CID 137391254) is 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide?
The canonical SMILES for 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide is CC(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc(CCP(=O)(c2cccc(O)c2)c2cccc(O)c2)cc1Cl.
What is the InChIKey of 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide?
The InChIKey is WQXSJLOXDRRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2NO6PS/c1-20(14-21-6-3-11-27(15-21)42(2,39)40)34-31(37)30-28(32)16-22(17-29(30)33)12-13-41(38,25-9-4-7-23(35)18-25)26-10-5-8-24(36)19-26/h3-11,15-20,35-36H,12-14H2,1-2H3,(H,34,37).
What are the key properties of 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide?
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide has a molecular weight of 646.53 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 137391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).