N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline

C12H12BrNO2S2 — CID 54861542

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H12BrNO2S2/c1-18(15,16)11-4-2-3-10(6-11)14-7-9-5-12(13)17-8-9/h2-6,8,14H,7H2,1H3
InChIKeyGJOOIJIUAHXVPN-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.53
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline

N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline (PubChem CID 54861542) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
PubChem CID54861542
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H12BrNO2S2/c1-18(15,16)11-4-2-3-10(6-11)14-7-9-5-12(13)17-8-9/h2-6,8,14H,7H2,1H3
InChIKeyGJOOIJIUAHXVPN-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
3-[(5-bromothiophen-3-yl)methylamino]-N-ethylbenzamide
CID 43680774
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline (CID 54861542) is N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline is CS(=O)(=O)c1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline?
The InChIKey is GJOOIJIUAHXVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-18(15,16)11-4-2-3-10(6-11)14-7-9-5-12(13)17-8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline?
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline has a molecular weight of 346.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 54861542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).