N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

C22H27ClN2O2S — CID 18903101

IUPACN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H27ClN2O2S/c1-4-6-10-21(26)24-16-8-7-9-18(13-16)28-20(5-2)22(27)25-17-12-11-15(3)19(23)14-17/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyOAGQEFCFFPRYTQ-UHFFFAOYSA-N
MW418.99 g/mol
LogP6.29
Rot. Bonds9

About N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18903101) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18903101
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H27ClN2O2S/c1-4-6-10-21(26)24-16-8-7-9-18(13-16)28-20(5-2)22(27)25-17-12-11-15(3)19(23)14-17/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyOAGQEFCFFPRYTQ-UHFFFAOYSA-N
XLogP6.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18903101) is N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is OAGQEFCFFPRYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-4-6-10-21(26)24-16-8-7-9-18(13-16)28-20(5-2)22(27)25-17-12-11-15(3)19(23)14-17/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 418.99 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).