N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C19H22Cl2N2O4S — CID 67252555

IUPACN-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CNCC=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H22Cl2N2O4S/c1-28(25,26)23-15-5-7-17(8-6-15)27-13-16(24)12-22-10-2-3-14-4-9-18(20)19(21)11-14/h2-9,11,16,22-24H,10,12-13H2,1H3/t16-/m1/s1
InChIKeyRNUJWCFAKZRXED-MRXNPFEDSA-N
MW445.37 g/mol
LogP3.41
Rot. Bonds10

About N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 67252555) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID67252555
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC NameN-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CNCC=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H22Cl2N2O4S/c1-28(25,26)23-15-5-7-17(8-6-15)27-13-16(24)12-22-10-2-3-14-4-9-18(20)19(21)11-14/h2-9,11,16,22-24H,10,12-13H2,1H3/t16-/m1/s1
InChIKeyRNUJWCFAKZRXED-MRXNPFEDSA-N
XLogP3.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 68957428
N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride
CID 68955392
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
N-[4-[3-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67248861
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67250300
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
CID 123344745
CID 123344745
N-[3-(3,4-dichlorophenyl)prop-2-enyl]-2-[4-(methylamino)phenoxy]acetamide
CID 76762054
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
CID 19913049
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 67252555) is N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCC=Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is RNUJWCFAKZRXED-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-28(25,26)23-15-5-7-17(8-6-15)27-13-16(24)12-22-10-2-3-14-4-9-18(20)19(21)11-14/h2-9,11,16,22-24H,10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 445.37 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67252555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).