N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide

C27H30N2O2S — CID 22782008

IUPACN-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(CC)C(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O2S/c1-3-5-16-26(30)28-21-17-19-24(20-18-21)32-25(4-2)27(31)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-20,25H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyNZMBGZVXAVFNOW-UHFFFAOYSA-N
MW446.62 g/mol
LogP7.05
Rot. Bonds10

About N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide

N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 22782008) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide
PubChem CID22782008
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(CC)C(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O2S/c1-3-5-16-26(30)28-21-17-19-24(20-18-21)32-25(4-2)27(31)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-20,25H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyNZMBGZVXAVFNOW-UHFFFAOYSA-N
XLogP7.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 23094955
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784537
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22784604
N-[4-(methylamino)phenyl]pentanamide
CID 71040406
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[3-(phenylcarbamoylamino)phenyl]pentanamide
CID 51326660

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide (CID 22782008) is N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(CC)C(=O)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is NZMBGZVXAVFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-3-5-16-26(30)28-21-17-19-24(20-18-21)32-25(4-2)27(31)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-20,25H,3-5,16H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide?
N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 446.62 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 22782008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).