(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide

C25H27ClN2O4S2 — CID 28543081

IUPAC(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(SC)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-17(19-9-12-21(33-3)13-10-19)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)24-16-20(26)11-14-23(24)32-2/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m0/s1
InChIKeyFHXHPOFZVIZDBZ-JTSKRJEESA-N
MW519.09 g/mol
LogP4.84
Rot. Bonds10

About (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide

(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide (PubChem CID 28543081) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
PubChem CID28543081
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Name(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(SC)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-17(19-9-12-21(33-3)13-10-19)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)24-16-20(26)11-14-23(24)32-2/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m0/s1
InChIKeyFHXHPOFZVIZDBZ-JTSKRJEESA-N
XLogP4.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94861073
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28539576
N-[1-(4-chlorophenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871442
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645866
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-fluorophenyl)-3-phenylpropanamide
CID 28542641
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 28542438
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 28542771
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94861070
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28541376
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28541378
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43871602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide (CID 28543081) is (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide is COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(SC)cc1.
What is the InChIKey of (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide?
The InChIKey is FHXHPOFZVIZDBZ-JTSKRJEESA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-17(19-9-12-21(33-3)13-10-19)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)24-16-20(26)11-14-23(24)32-2/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide?
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 519.09 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 28543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).