(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C20H25ClN2O4S2 — CID 2283435

IUPAC(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O4S2/c1-15(23(29(3,25)26)18-7-9-19(27-2)10-8-18)20(24)22-11-12-28-14-16-5-4-6-17(21)13-16/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyQVXQGHVHOKZDCT-OAHLLOKOSA-N
MW457.02 g/mol
LogP3.55
Rot. Bonds10

About (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 2283435) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID2283435
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC Name(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O4S2/c1-15(23(29(3,25)26)18-7-9-19(27-2)10-8-18)20(24)22-11-12-28-14-16-5-4-6-17(21)13-16/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyQVXQGHVHOKZDCT-OAHLLOKOSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 99130827
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 4214527
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3715471
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126416334
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 2283435) is (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is QVXQGHVHOKZDCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-15(23(29(3,25)26)18-7-9-19(27-2)10-8-18)20(24)22-11-12-28-14-16-5-4-6-17(21)13-16/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 457.02 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2283435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).