(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone

C12H9BrClNO3S2 — CID 102837649

IUPAC(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)c2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H9BrClNO3S2/c1-20(17,18)8-3-6(2-7(15)4-8)11(16)10-5-9(13)12(14)19-10/h2-5H,15H2,1H3
InChIKeyRRLAPMJZZBYDGA-UHFFFAOYSA-N
MW394.70 g/mol
LogP3.38
Rot. Bonds3

About (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone

(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone (PubChem CID 102837649) has the molecular formula C12H9BrClNO3S2 and a molecular weight of 394.70 g/mol. Its IUPAC name is (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
PubChem CID102837649
Molecular FormulaC12H9BrClNO3S2
Molecular Weight394.70 g/mol
Exact Mass392.89
IUPAC Name(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)c2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H9BrClNO3S2/c1-20(17,18)8-3-6(2-7(15)4-8)11(16)10-5-9(13)12(14)19-10/h2-5H,15H2,1H3
InChIKeyRRLAPMJZZBYDGA-UHFFFAOYSA-N
XLogP3.38
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-chlorophenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
CID 102837630
(4-aminophenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
CID 102837635
(4-bromo-5-chlorothiophen-2-yl)-phenylmethanone
CID 102826743
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62057200
(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
CID 102837614
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
(4-bromo-5-chlorothiophen-2-yl)-(2,6-dichlorophenyl)methanone
CID 102826843
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromophenyl)methanone
CID 102826777
3-amino-5-methylsulfonyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208285
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
CID 55010113
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The IUPAC name of (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone (CID 102837649) is (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The canonical SMILES for (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone is CS(=O)(=O)c1cc(N)cc(C(=O)c2cc(Br)c(Cl)s2)c1.
What is the InChIKey of (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The InChIKey is RRLAPMJZZBYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3S2/c1-20(17,18)8-3-6(2-7(15)4-8)11(16)10-5-9(13)12(14)19-10/h2-5H,15H2,1H3.
What are the key properties of (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
(3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone has a molecular weight of 394.70 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylsulfonylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 102837649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).