[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone

C25H21BrN2O3S2 — CID 22589511

IUPAC[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
SMILESCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O3S2/c1-15-7-6-8-16(2)21(15)28-25-24(33(30,31)19-13-11-18(26)12-14-19)20(27)23(32-25)22(29)17-9-4-3-5-10-17/h3-14,28H,27H2,1-2H3
InChIKeyUVGMLHJBFIZPIO-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.52
Rot. Bonds6

About [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone

[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone (PubChem CID 22589511) has the molecular formula C25H21BrN2O3S2 and a molecular weight of 541.49 g/mol. Its IUPAC name is [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
PubChem CID22589511
Molecular FormulaC25H21BrN2O3S2
Molecular Weight541.49 g/mol
Exact Mass540.02
IUPAC Name[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
SMILESCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O3S2/c1-15-7-6-8-16(2)21(15)28-25-24(33(30,31)19-13-11-18(26)12-14-19)20(27)23(32-25)22(29)17-9-4-3-5-10-17/h3-14,28H,27H2,1-2H3
InChIKeyUVGMLHJBFIZPIO-UHFFFAOYSA-N
XLogP6.52
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone (CID 22589511) is [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone is Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone?
The InChIKey is UVGMLHJBFIZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S2/c1-15-7-6-8-16(2)21(15)28-25-24(33(30,31)19-13-11-18(26)12-14-19)20(27)23(32-25)22(29)17-9-4-3-5-10-17/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone?
[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone has a molecular weight of 541.49 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 22589511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).