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

C20H26Cl2N2O5S — CID 25107698

IUPACN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H26Cl2N2O5S/c1-30(27,28)23-16-3-5-18(6-4-16)29-14-17(26)13-24(10-11-25)9-8-15-2-7-19(21)20(22)12-15/h2-7,12,17,23,25-26H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyCYNFCGYKMNBNLR-KRWDZBQOSA-N
MW477.41 g/mol
LogP2.64
Rot. Bonds12

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

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107698) has the molecular formula C20H26Cl2N2O5S and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107698
Molecular FormulaC20H26Cl2N2O5S
Molecular Weight477.41 g/mol
Exact Mass476.09
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H26Cl2N2O5S/c1-30(27,28)23-16-3-5-18(6-4-16)29-14-17(26)13-24(10-11-25)9-8-15-2-7-19(21)20(22)12-15/h2-7,12,17,23,25-26H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyCYNFCGYKMNBNLR-KRWDZBQOSA-N
XLogP2.64
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-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
(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-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107698) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is CYNFCGYKMNBNLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5S/c1-30(27,28)23-16-3-5-18(6-4-16)29-14-17(26)13-24(10-11-25)9-8-15-2-7-19(21)20(22)12-15/h2-7,12,17,23,25-26H,8-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 477.41 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).