[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone

C25H21FN2O3S2 — CID 2144816

IUPAC[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C25H21FN2O3S2/c1-15-7-13-19(14-8-15)33(30,31)24-21(27)23(22(29)17-9-11-18(26)12-10-17)32-25(24)28-20-6-4-3-5-16(20)2/h3-14,28H,27H2,1-2H3
InChIKeyFJZQIOFYHALDGM-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.89
Rot. Bonds6

About [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone

[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 2144816) has the molecular formula C25H21FN2O3S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID2144816
Molecular FormulaC25H21FN2O3S2
Molecular Weight480.59 g/mol
Exact Mass480.10
IUPAC Name[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C25H21FN2O3S2/c1-15-7-13-19(14-8-15)33(30,31)24-21(27)23(22(29)17-9-11-18(26)12-10-17)32-25(24)28-20-6-4-3-5-16(20)2/h3-14,28H,27H2,1-2H3
InChIKeyFJZQIOFYHALDGM-UHFFFAOYSA-N
XLogP5.89
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-5-(2,3-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16832860
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350963
[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
CID 16956120
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[3-amino-5-(2-fluoroanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350885
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(2-ethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350902
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 5059441
[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-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (CID 2144816) is [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is FJZQIOFYHALDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S2/c1-15-7-13-19(14-8-15)33(30,31)24-21(27)23(22(29)17-9-11-18(26)12-10-17)32-25(24)28-20-6-4-3-5-16(20)2/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 480.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 2144816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).