2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide

C28H22Cl2N2O3S — CID 18902134

IUPAC2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O3S/c1-18(27(33)31-20-11-13-23(14-12-20)35-22-7-3-2-4-8-22)36-24-9-5-6-21(17-24)32-28(34)25-15-10-19(29)16-26(25)30/h2-18H,1H3,(H,31,33)(H,32,34)
InChIKeyHWUGWNQXHTVYAZ-UHFFFAOYSA-N
MW537.47 g/mol
LogP8.16
Rot. Bonds8

About 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18902134) has the molecular formula C28H22Cl2N2O3S and a molecular weight of 537.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide
PubChem CID18902134
Molecular FormulaC28H22Cl2N2O3S
Molecular Weight537.47 g/mol
Exact Mass536.07
IUPAC Name2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O3S/c1-18(27(33)31-20-11-13-23(14-12-20)35-22-7-3-2-4-8-22)36-24-9-5-6-21(17-24)32-28(34)25-15-10-19(29)16-26(25)30/h2-18H,1H3,(H,31,33)(H,32,34)
InChIKeyHWUGWNQXHTVYAZ-UHFFFAOYSA-N
XLogP8.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
2,4-dichloro-N-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902141
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170590
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
2,4-dichloro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154669
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide (CID 18902134) is 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide is CC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is HWUGWNQXHTVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3S/c1-18(27(33)31-20-11-13-23(14-12-20)35-22-7-3-2-4-8-22)36-24-9-5-6-21(17-24)32-28(34)25-15-10-19(29)16-26(25)30/h2-18H,1H3,(H,31,33)(H,32,34).
What are the key properties of 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 537.47 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).