N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide

C22H22Cl2N2O5S2 — CID 175131010

IUPACN-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide
SMILESCCS(=O)(=O)C1(NC(=O)Cc2ccc(S(C)(=O)=O)cn2)C=C(Cl)C(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C22H22Cl2N2O5S2/c1-3-33(30,31)22(12-18(23)21(19(24)13-22)15-7-5-4-6-8-15)26-20(27)11-16-9-10-17(14-25-16)32(2,28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,26,27)
InChIKeyBRRSHCBBBKXQAT-UHFFFAOYSA-N
MW529.47 g/mol
LogP3.45
Rot. Bonds7

About N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide

N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide (PubChem CID 175131010) has the molecular formula C22H22Cl2N2O5S2 and a molecular weight of 529.47 g/mol. Its IUPAC name is N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide
PubChem CID175131010
Molecular FormulaC22H22Cl2N2O5S2
Molecular Weight529.47 g/mol
Exact Mass528.03
IUPAC NameN-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide
SMILESCCS(=O)(=O)C1(NC(=O)Cc2ccc(S(C)(=O)=O)cn2)C=C(Cl)C(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C22H22Cl2N2O5S2/c1-3-33(30,31)22(12-18(23)21(19(24)13-22)15-7-5-4-6-8-15)26-20(27)11-16-9-10-17(14-25-16)32(2,28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,26,27)
InChIKeyBRRSHCBBBKXQAT-UHFFFAOYSA-N
XLogP3.45
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175174479
methyl 2-(5-methylsulfonyl-2-pyridinyl)acetate
CID 170337554
2-ethyl-5-methylsulfonylpyridine
CID 70661388
(5-methylsulfonyl-2-pyridinyl)methyl carbamate
CID 175103370
[3-(4-chlorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopenta-2,4-dien-1-yl]methanol
CID 23370312
(5-ethylsulfonyl-2-pyridinyl)methyl carbamate
CID 175147070
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate
CID 145496412
N-benzyl-2-[5-[4-[(4-bromophenyl)sulfonylamino]phenyl]-2-pyridinyl]acetamide
CID 176892877
1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
CID 159530082
N-(3,5-dichloro-4-phenylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 123708136
2-[4,4-diethyl-2-(4-fluorophenyl)cyclopenten-1-yl]-5-methylsulfonylpyridine
CID 22917275

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide?
The IUPAC name of N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide (CID 175131010) is N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide.
What is the SMILES notation for N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide?
The canonical SMILES for N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide is CCS(=O)(=O)C1(NC(=O)Cc2ccc(S(C)(=O)=O)cn2)C=C(Cl)C(c2ccccc2)=C(Cl)C1.
What is the InChIKey of N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide?
The InChIKey is BRRSHCBBBKXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S2/c1-3-33(30,31)22(12-18(23)21(19(24)13-22)15-7-5-4-6-8-15)26-20(27)11-16-9-10-17(14-25-16)32(2,28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,26,27).
What are the key properties of N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide?
N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide has a molecular weight of 529.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide is sourced from PubChem (CID 175131010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).