2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide

C30H27ClN2O2S — CID 19318663

IUPAC2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O2S/c1-2-28(30(35)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26)36-27-15-9-10-24(21-27)32-29(34)20-22-16-18-23(31)19-17-22/h3-19,21,28H,2,20H2,1H3,(H,32,34)
InChIKeyJAAMZCTVFCUKAB-UHFFFAOYSA-N
MW515.08 g/mol
LogP7.76
Rot. Bonds9

About 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide (PubChem CID 19318663) has the molecular formula C30H27ClN2O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
PubChem CID19318663
Molecular FormulaC30H27ClN2O2S
Molecular Weight515.08 g/mol
Exact Mass514.15
IUPAC Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O2S/c1-2-28(30(35)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26)36-27-15-9-10-24(21-27)32-29(34)20-22-16-18-23(31)19-17-22/h3-19,21,28H,2,20H2,1H3,(H,32,34)
InChIKeyJAAMZCTVFCUKAB-UHFFFAOYSA-N
XLogP7.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 19318717
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 19318673
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 18902551
N-(4-chlorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902594
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide?
The IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide (CID 19318663) is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide?
The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide?
The InChIKey is JAAMZCTVFCUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2S/c1-2-28(30(35)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26)36-27-15-9-10-24(21-27)32-29(34)20-22-16-18-23(31)19-17-22/h3-19,21,28H,2,20H2,1H3,(H,32,34).
What are the key properties of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide?
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide has a molecular weight of 515.08 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide is sourced from PubChem (CID 19318663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).