[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone

C24H18F2N2O3S2 — CID 16956242

IUPAC[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3ccc(F)c(F)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C24H18F2N2O3S2/c1-14-7-10-17(11-8-14)33(30,31)23-20(27)22(21(29)15-5-3-2-4-6-15)32-24(23)28-16-9-12-18(25)19(26)13-16/h2-13,28H,27H2,1H3
InChIKeyCRXXMJBKDXFESP-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.72
Rot. Bonds6

About [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone

[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone (PubChem CID 16956242) has the molecular formula C24H18F2N2O3S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
PubChem CID16956242
Molecular FormulaC24H18F2N2O3S2
Molecular Weight484.55 g/mol
Exact Mass484.07
IUPAC Name[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3ccc(F)c(F)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C24H18F2N2O3S2/c1-14-7-10-17(11-8-14)33(30,31)23-20(27)22(21(29)15-5-3-2-4-6-15)32-24(23)28-16-9-12-18(25)19(26)13-16/h2-13,28H,27H2,1H3
InChIKeyCRXXMJBKDXFESP-UHFFFAOYSA-N
XLogP5.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(2,3-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16832860
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 2144816
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 46350845
[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone
CID 2138487
[3-amino-5-(2-fluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350807
[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
CID 22589511
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone (CID 16956242) is [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)c2c(Nc3ccc(F)c(F)c3)sc(C(=O)c3ccccc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
The InChIKey is CRXXMJBKDXFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3S2/c1-14-7-10-17(11-8-14)33(30,31)23-20(27)22(21(29)15-5-3-2-4-6-15)32-24(23)28-16-9-12-18(25)19(26)13-16/h2-13,28H,27H2,1H3.
What are the key properties of [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone?
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone has a molecular weight of 484.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 16956242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).