N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline

C13H14BrNO2S2 — CID 43689671

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H14BrNO2S2/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3
InChIKeyNLTVTRVNFDKPBS-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.92
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline

N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline (PubChem CID 43689671) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
PubChem CID43689671
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H14BrNO2S2/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3
InChIKeyNLTVTRVNFDKPBS-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromothiophen-2-yl)methylamino]-N-cyclopropylbenzenesulfonamide
CID 61012175
4-[(5-bromothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 43728545
4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline
CID 43782384
4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 103895801
4-[(4-ethylsulfonylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381991
N-[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]acetamide
CID 43690201
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
2-bromo-5-[[3-(sulfamoylamino)anilino]methyl]thiophene
CID 43742009
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 79671646
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 28623913
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 113433041

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline (CID 43689671) is N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2ccc(Br)s2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline?
The InChIKey is NLTVTRVNFDKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline?
N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline has a molecular weight of 360.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 43689671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).