N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

C26H30Cl2N2O6S — CID 22960443

IUPACN-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(Cc2ccc(Cl)c(Cl)c2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C26H30Cl2N2O6S/c1-35-25-9-6-18(14-26(25)36-2)22(12-17-4-7-20(27)21(28)11-17)29-15-19(31)10-16-5-8-24(32)23(13-16)30-37(3,33)34/h4-9,11,13-14,19,22,29-32H,10,12,15H2,1-3H3
InChIKeyBPWGTGXOYRECDM-UHFFFAOYSA-N
MW569.51 g/mol
LogP4.56
Rot. Bonds12

About N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 22960443) has the molecular formula C26H30Cl2N2O6S and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID22960443
Molecular FormulaC26H30Cl2N2O6S
Molecular Weight569.51 g/mol
Exact Mass568.12
IUPAC NameN-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(Cc2ccc(Cl)c(Cl)c2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C26H30Cl2N2O6S/c1-35-25-9-6-18(14-26(25)36-2)22(12-17-4-7-20(27)21(28)11-17)29-15-19(31)10-16-5-8-24(32)23(13-16)30-37(3,33)34/h4-9,11,13-14,19,22,29-32H,10,12,15H2,1-3H3
InChIKeyBPWGTGXOYRECDM-UHFFFAOYSA-N
XLogP4.56
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 10188338
N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960420
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 22960390
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10142478
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10163979
N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 11181255
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
1-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 61081992
3-(3,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100597392
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (CID 22960443) is N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is COc1ccc(C(Cc2ccc(Cl)c(Cl)c2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is BPWGTGXOYRECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6S/c1-35-25-9-6-18(14-26(25)36-2)22(12-17-4-7-20(27)21(28)11-17)29-15-19(31)10-16-5-8-24(32)23(13-16)30-37(3,33)34/h4-9,11,13-14,19,22,29-32H,10,12,15H2,1-3H3.
What are the key properties of N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 569.51 g/mol, XLogP of 4.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 22960443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).