2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide

C22H26Cl2N2O3S — CID 55952543

IUPAC2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1OC(C)C
InChIInChI=1S/C22H26Cl2N2O3S/c1-14(2)29-20-7-5-4-6-15(20)13-25-22(28)19(10-11-30-3)26-21(27)17-9-8-16(23)12-18(17)24/h4-9,12,14,19H,10-11,13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyKSYCPVJWVAMBKD-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.95
Rot. Bonds10

About 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide

2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 55952543) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
PubChem CID55952543
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1OC(C)C
InChIInChI=1S/C22H26Cl2N2O3S/c1-14(2)29-20-7-5-4-6-15(20)13-25-22(28)19(10-11-30-3)26-21(27)17-9-8-16(23)12-18(17)24/h4-9,12,14,19H,10-11,13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyKSYCPVJWVAMBKD-UHFFFAOYSA-N
XLogP4.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952424
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide (CID 55952543) is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1OC(C)C.
What is the InChIKey of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is KSYCPVJWVAMBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c1-14(2)29-20-7-5-4-6-15(20)13-25-22(28)19(10-11-30-3)26-21(27)17-9-8-16(23)12-18(17)24/h4-9,12,14,19H,10-11,13H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide?
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 469.43 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55952543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).