N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C25H23Cl2F5N2O4S — CID 25107893

IUPACN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H23Cl2F5N2O4S/c1-39(36,37)33-15-3-5-17(6-4-15)38-13-16(35)11-34(9-8-14-2-7-19(26)20(27)10-14)12-18-21(28)23(30)25(32)24(31)22(18)29/h2-7,10,16,33,35H,8-9,11-13H2,1H3/t16-/m0/s1
InChIKeyDUYHOUPHQKVIPQ-INIZCTEOSA-N
MW613.43 g/mol
LogP5.55
Rot. Bonds12

About N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107893) has the molecular formula C25H23Cl2F5N2O4S and a molecular weight of 613.43 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107893
Molecular FormulaC25H23Cl2F5N2O4S
Molecular Weight613.43 g/mol
Exact Mass612.07
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H23Cl2F5N2O4S/c1-39(36,37)33-15-3-5-17(6-4-15)38-13-16(35)11-34(9-8-14-2-7-19(26)20(27)10-14)12-18-21(28)23(30)25(32)24(31)22(18)29/h2-7,10,16,33,35H,8-9,11-13H2,1H3/t16-/m0/s1
InChIKeyDUYHOUPHQKVIPQ-INIZCTEOSA-N
XLogP5.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(2,6-difluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107832
(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-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107893) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is DUYHOUPHQKVIPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23Cl2F5N2O4S/c1-39(36,37)33-15-3-5-17(6-4-15)38-13-16(35)11-34(9-8-14-2-7-19(26)20(27)10-14)12-18-21(28)23(30)25(32)24(31)22(18)29/h2-7,10,16,33,35H,8-9,11-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 613.43 g/mol, XLogP of 5.55, 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-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).