(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide

C21H25ClN2O5S2 — CID 41093609

IUPAC(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-30-13-9-18(21(25)23-10-8-15-2-4-16(22)5-3-15)24-31(26,27)17-6-7-19-20(14-17)29-12-11-28-19/h2-7,14,18,24H,8-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyNVHVPUDLWMVTQZ-SFHVURJKSA-N
MW485.03 g/mol
LogP2.87
Rot. Bonds10

About (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide

(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide (PubChem CID 41093609) has the molecular formula C21H25ClN2O5S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
PubChem CID41093609
Molecular FormulaC21H25ClN2O5S2
Molecular Weight485.03 g/mol
Exact Mass484.09
IUPAC Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-30-13-9-18(21(25)23-10-8-15-2-4-16(22)5-3-15)24-31(26,27)17-6-7-19-20(14-17)29-12-11-28-19/h2-7,14,18,24H,8-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyNVHVPUDLWMVTQZ-SFHVURJKSA-N
XLogP2.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 24535948
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-N-[2-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 41082020
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide (CID 41093609) is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The InChIKey is NVHVPUDLWMVTQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O5S2/c1-30-13-9-18(21(25)23-10-8-15-2-4-16(22)5-3-15)24-31(26,27)17-6-7-19-20(14-17)29-12-11-28-19/h2-7,14,18,24H,8-13H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide has a molecular weight of 485.03 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 41093609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).