N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

C31H22Cl2N2O2S — CID 18908363

IUPACN-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C31H22Cl2N2O2S/c32-24-16-25(33)18-27(17-24)35-31(37)29(21-8-2-1-3-9-21)38-28-12-6-11-26(19-28)34-30(36)23-14-13-20-7-4-5-10-22(20)15-23/h1-19,29H,(H,34,36)(H,35,37)
InChIKeyVMTFMDFKFARYQD-UHFFFAOYSA-N
MW557.50 g/mol
LogP8.87
Rot. Bonds7

About N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908363) has the molecular formula C31H22Cl2N2O2S and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID18908363
Molecular FormulaC31H22Cl2N2O2S
Molecular Weight557.50 g/mol
Exact Mass556.08
IUPAC NameN-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C31H22Cl2N2O2S/c32-24-16-25(33)18-27(17-24)35-31(37)29(21-8-2-1-3-9-21)38-28-12-6-11-26(19-28)34-30(36)23-14-13-20-7-4-5-10-22(20)15-23/h1-19,29H,(H,34,36)(H,35,37)
InChIKeyVMTFMDFKFARYQD-UHFFFAOYSA-N
XLogP8.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908381
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905195
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904619
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 18902620
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18904951

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908363) is N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is VMTFMDFKFARYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O2S/c32-24-16-25(33)18-27(17-24)35-31(37)29(21-8-2-1-3-9-21)38-28-12-6-11-26(19-28)34-30(36)23-14-13-20-7-4-5-10-22(20)15-23/h1-19,29H,(H,34,36)(H,35,37).
What are the key properties of N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 557.50 g/mol, XLogP of 8.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).