(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide

C31H32ClN3O6S — CID 18662741

IUPAC(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@H](NC[C@H](OCc2ccccc2)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H32ClN3O6S/c1-40-26-15-8-22(9-16-26)30(31(37)34-25-13-11-24(32)12-14-25)33-19-29(41-20-21-6-4-3-5-7-21)23-10-17-28(36)27(18-23)35-42(2,38)39/h3-18,29-30,33,35-36H,19-20H2,1-2H3,(H,34,37)/t29-,30-/m0/s1
InChIKeyZMDQUHGXOSMHSH-KYJUHHDHSA-N
MW610.13 g/mol
LogP5.65
Rot. Bonds13

About (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide

(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 18662741) has the molecular formula C31H32ClN3O6S and a molecular weight of 610.13 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide
PubChem CID18662741
Molecular FormulaC31H32ClN3O6S
Molecular Weight610.13 g/mol
Exact Mass609.17
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@H](NC[C@H](OCc2ccccc2)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H32ClN3O6S/c1-40-26-15-8-22(9-16-26)30(31(37)34-25-13-11-24(32)12-14-25)33-19-29(41-20-21-6-4-3-5-7-21)23-10-17-28(36)27(18-23)35-42(2,38)39/h3-18,29-30,33,35-36H,19-20H2,1-2H3,(H,34,37)/t29-,30-/m0/s1
InChIKeyZMDQUHGXOSMHSH-KYJUHHDHSA-N
XLogP5.65
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.13
LogP ≤ 55.65
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

2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 54037955
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663
[4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid
CID 67701185
N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11319358
N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide
CID 11606942
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
CID 175404533
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)propanamide
CID 43820821
N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70144041
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
CID 43820847

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide (CID 18662741) is (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide is COc1ccc([C@H](NC[C@H](OCc2ccccc2)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is ZMDQUHGXOSMHSH-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H32ClN3O6S/c1-40-26-15-8-22(9-16-26)30(31(37)34-25-13-11-24(32)12-14-25)33-19-29(41-20-21-6-4-3-5-7-21)23-10-17-28(36)27(18-23)35-42(2,38)39/h3-18,29-30,33,35-36H,19-20H2,1-2H3,(H,34,37)/t29-,30-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide?
(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 610.13 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18662741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).