2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide

C18H27ClN2O3S2 — CID 133199188

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
SMILESCCC(C(=O)NCCSC1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H27ClN2O3S2/c1-3-17(18(22)20-11-12-25-16-9-4-5-10-16)21(26(2,23)24)15-8-6-7-14(19)13-15/h6-8,13,16-17H,3-5,9-12H2,1-2H3,(H,20,22)
InChIKeyLQVKBBBVWQWORF-UHFFFAOYSA-N
MW419.01 g/mol
LogP3.68
Rot. Bonds9

About 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide (PubChem CID 133199188) has the molecular formula C18H27ClN2O3S2 and a molecular weight of 419.01 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
PubChem CID133199188
Molecular FormulaC18H27ClN2O3S2
Molecular Weight419.01 g/mol
Exact Mass418.12
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
SMILESCCC(C(=O)NCCSC1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H27ClN2O3S2/c1-3-17(18(22)20-11-12-25-16-9-4-5-10-16)21(26(2,23)24)15-8-6-7-14(19)13-15/h6-8,13,16-17H,3-5,9-12H2,1-2H3,(H,20,22)
InChIKeyLQVKBBBVWQWORF-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 53.68
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

N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133239121
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052023
(2R)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)butanamide
CID 98056264
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 100583996
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126029711
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide (CID 133199188) is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide is CCC(C(=O)NCCSC1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide?
The InChIKey is LQVKBBBVWQWORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S2/c1-3-17(18(22)20-11-12-25-16-9-4-5-10-16)21(26(2,23)24)15-8-6-7-14(19)13-15/h6-8,13,16-17H,3-5,9-12H2,1-2H3,(H,20,22).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide has a molecular weight of 419.01 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide is sourced from PubChem (CID 133199188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).