(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide

C18H24ClF3N2O3S2 — CID 100774043

IUPAC(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
SMILESC[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C18H24ClF3N2O3S2/c1-12(17(25)23-9-10-28-14-5-3-4-6-14)24(29(2,26)27)13-7-8-16(19)15(11-13)18(20,21)22/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyUXEOHCVHZCLNFY-LBPRGKRZSA-N
MW472.98 g/mol
LogP4.31
Rot. Bonds8

About (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide

(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide (PubChem CID 100774043) has the molecular formula C18H24ClF3N2O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
PubChem CID100774043
Molecular FormulaC18H24ClF3N2O3S2
Molecular Weight472.98 g/mol
Exact Mass472.09
IUPAC Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
SMILESC[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C18H24ClF3N2O3S2/c1-12(17(25)23-9-10-28-14-5-3-4-6-14)24(29(2,26)27)13-7-8-16(19)15(11-13)18(20,21)22/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyUXEOHCVHZCLNFY-LBPRGKRZSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.31
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

(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 100583996
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
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132674576
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 126031838
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
CID 133240317
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100649093
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
CID 133199188
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133199835
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide?
The IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide (CID 100774043) is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide?
The canonical SMILES for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide is C[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide?
The InChIKey is UXEOHCVHZCLNFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24ClF3N2O3S2/c1-12(17(25)23-9-10-28-14-5-3-4-6-14)24(29(2,26)27)13-7-8-16(19)15(11-13)18(20,21)22/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide?
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide has a molecular weight of 472.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide is sourced from PubChem (CID 100774043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).