(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide

C17H24Cl2N2O3S2 — CID 100583996

IUPAC(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H24Cl2N2O3S2/c1-12(17(22)20-9-10-25-14-5-3-4-6-14)21(26(2,23)24)13-7-8-15(18)16(19)11-13/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyQKOXZHYJHMBZNK-GFCCVEGCSA-N
MW439.43 g/mol
LogP3.94
Rot. Bonds8

About (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide

(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide (PubChem CID 100583996) has the molecular formula C17H24Cl2N2O3S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
PubChem CID100583996
Molecular FormulaC17H24Cl2N2O3S2
Molecular Weight439.43 g/mol
Exact Mass438.06
IUPAC Name(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H24Cl2N2O3S2/c1-12(17(22)20-9-10-25-14-5-3-4-6-14)21(26(2,23)24)13-7-8-15(18)16(19)11-13/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyQKOXZHYJHMBZNK-GFCCVEGCSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
CID 100774043
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125057622
N-(2-cyclopentylsulfanylethyl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 133160933
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 126031838
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 30226368
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
CID 133199188
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133239121

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide (CID 100583996) is (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide is C[C@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide?
The InChIKey is QKOXZHYJHMBZNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24Cl2N2O3S2/c1-12(17(22)20-9-10-25-14-5-3-4-6-14)21(26(2,23)24)13-7-8-15(18)16(19)11-13/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide?
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide has a molecular weight of 439.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).