N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline

C14H14BrNO2S — CID 60699362

IUPACN-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C14H14BrNO2S/c1-19(17,18)14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3
InChIKeyYOTGLSWLKDCQFV-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.46
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline

N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline (PubChem CID 60699362) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
PubChem CID60699362
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC NameN-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C14H14BrNO2S/c1-19(17,18)14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3
InChIKeyYOTGLSWLKDCQFV-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
CID 60699403

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline (CID 60699362) is N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline is CS(=O)(=O)c1cccc(NCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline?
The InChIKey is YOTGLSWLKDCQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-19(17,18)14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline?
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline has a molecular weight of 340.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 60699362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).