[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone

C26H23ClN2O4S2 — CID 46350977

IUPAC[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C26H23ClN2O4S2/c1-15-4-9-19(14-16(15)2)29-26-25(35(31,32)21-12-7-18(27)8-13-21)22(28)24(34-26)23(30)17-5-10-20(33-3)11-6-17/h4-14,29H,28H2,1-3H3
InChIKeyBWBNTUDTVNEWGD-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.42
Rot. Bonds7

About [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone

[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 46350977) has the molecular formula C26H23ClN2O4S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
PubChem CID46350977
Molecular FormulaC26H23ClN2O4S2
Molecular Weight527.07 g/mol
Exact Mass526.08
IUPAC Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C26H23ClN2O4S2/c1-15-4-9-19(14-16(15)2)29-26-25(35(31,32)21-12-7-18(27)8-13-21)22(28)24(34-26)23(30)17-5-10-20(33-3)11-6-17/h4-14,29H,28H2,1-3H3
InChIKeyBWBNTUDTVNEWGD-UHFFFAOYSA-N
XLogP6.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350927
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855
[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350864
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350935
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 46350845
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone (CID 46350977) is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)cc1.
What is the InChIKey of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is BWBNTUDTVNEWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S2/c1-15-4-9-19(14-16(15)2)29-26-25(35(31,32)21-12-7-18(27)8-13-21)22(28)24(34-26)23(30)17-5-10-20(33-3)11-6-17/h4-14,29H,28H2,1-3H3.
What are the key properties of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone?
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 527.07 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 46350977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).