N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C25H26Cl2F2N2O4S — CID 25107832

IUPACN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C25H26Cl2F2N2O4S/c1-36(33,34)30-18-6-8-20(9-7-18)35-16-19(32)14-31(15-21-24(28)3-2-4-25(21)29)12-11-17-5-10-22(26)23(27)13-17/h2-10,13,19,30,32H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyKQGYIJNPHWXNEA-IBGZPJMESA-N
MW559.46 g/mol
LogP5.13
Rot. Bonds12

About N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107832) has the molecular formula C25H26Cl2F2N2O4S and a molecular weight of 559.46 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107832
Molecular FormulaC25H26Cl2F2N2O4S
Molecular Weight559.46 g/mol
Exact Mass558.10
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C25H26Cl2F2N2O4S/c1-36(33,34)30-18-6-8-20(9-7-18)35-16-19(32)14-31(15-21-24(28)3-2-4-25(21)29)12-11-17-5-10-22(26)23(27)13-17/h2-10,13,19,30,32H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyKQGYIJNPHWXNEA-IBGZPJMESA-N
XLogP5.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-butyl-3,4-dichlorophenylethylamino)-2-propanol
CID 9870145
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 11189693
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-ethyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25107697
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107759
(S)-1-(4-Methanesulfonamidophenoxy)3-(N-propyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25108017
1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
CID 2129
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107760
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2-hydroxyethyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107698
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2-hydroxybenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107761
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(3-fluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107831
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2,3,4,5,6-pentafluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107893
(R)-1-(4-Methanesulfonamidophenoxy)-3-(N-(3-hydroxybenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107955

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107832) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is KQGYIJNPHWXNEA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O4S/c1-36(33,34)30-18-6-8-20(9-7-18)35-16-19(32)14-31(15-21-24(28)3-2-4-25(21)29)12-11-17-5-10-22(26)23(27)13-17/h2-10,13,19,30,32H,11-12,14-16H2,1H3/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 559.46 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,6-difluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).