2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline

C12H12BrNO3S2 — CID 81206584

IUPAC2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccc(Br)s2)c1
InChIInChI=1S/C12H12BrNO3S2/c1-17-8-2-4-10(14)11(6-8)19(15,16)7-9-3-5-12(13)18-9/h2-6H,7,14H2,1H3
InChIKeyUTRQHGBFEZRMKI-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.08
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline

2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline (PubChem CID 81206584) has the molecular formula C12H12BrNO3S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
PubChem CID81206584
Molecular FormulaC12H12BrNO3S2
Molecular Weight362.27 g/mol
Exact Mass360.94
IUPAC Name2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccc(Br)s2)c1
InChIInChI=1S/C12H12BrNO3S2/c1-17-8-2-4-10(14)11(6-8)19(15,16)7-9-3-5-12(13)18-9/h2-6H,7,14H2,1H3
InChIKeyUTRQHGBFEZRMKI-UHFFFAOYSA-N
XLogP3.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.08
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

2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82888470
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline (CID 81206584) is 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)(=O)Cc2ccc(Br)s2)c1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline?
The InChIKey is UTRQHGBFEZRMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S2/c1-17-8-2-4-10(14)11(6-8)19(15,16)7-9-3-5-12(13)18-9/h2-6H,7,14H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline?
2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline has a molecular weight of 362.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline is sourced from PubChem (CID 81206584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).