N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride

C27H25Cl2NO3S — CID 122422154

IUPACN-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)N(c1cccc(Cl)c1)C(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1.Cl
InChIInChI=1S/C27H24ClNO3S.ClH/c1-18(29(19(2)30)24-9-6-8-23(28)17-24)22-15-21-7-4-5-10-26(21)27(16-22)20-11-13-25(14-12-20)33(3,31)32;/h4-18H,1-3H3;1H
InChIKeyVVLZKWGAYPSGMM-UHFFFAOYSA-N
MW514.47 g/mol
LogP7.10
Rot. Bonds5

About N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride

N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 122422154) has the molecular formula C27H25Cl2NO3S and a molecular weight of 514.47 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride
PubChem CID122422154
Molecular FormulaC27H25Cl2NO3S
Molecular Weight514.47 g/mol
Exact Mass513.09
IUPAC NameN-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)N(c1cccc(Cl)c1)C(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1.Cl
InChIInChI=1S/C27H24ClNO3S.ClH/c1-18(29(19(2)30)24-9-6-8-23(28)17-24)22-15-21-7-4-5-10-26(21)27(16-22)20-11-13-25(14-12-20)33(3,31)32;/h4-18H,1-3H3;1H
InChIKeyVVLZKWGAYPSGMM-UHFFFAOYSA-N
XLogP7.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
CID 122422057
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477
N-(3-chlorophenyl)-2-hydroxy-N-propan-2-ylacetamide
CID 14551932
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
CID 7393700
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 93207470
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
(2S)-2-(3-chloro-N-naphthalen-2-ylsulfonylanilino)-N-hydroxypropanamide
CID 72945615

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride (CID 122422154) is N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride is CC(=O)N(c1cccc(Cl)c1)C(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1.Cl.
What is the InChIKey of N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is VVLZKWGAYPSGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3S.ClH/c1-18(29(19(2)30)24-9-6-8-23(28)17-24)22-15-21-7-4-5-10-26(21)27(16-22)20-11-13-25(14-12-20)33(3,31)32;/h4-18H,1-3H3;1H.
What are the key properties of N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride?
N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 514.47 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 122422154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).