N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide

C12H12BrFN2O2S2 — CID 115380061

IUPACN-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(NCc2sccc2Br)ccc1F
InChIInChI=1S/C12H12BrFN2O2S2/c1-20(17,18)16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-19-12/h2-6,15-16H,7H2,1H3
InChIKeyZDGCVZDXUQSCBW-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.63
Rot. Bonds5

About N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide

N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide (PubChem CID 115380061) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
PubChem CID115380061
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC NameN-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(NCc2sccc2Br)ccc1F
InChIInChI=1S/C12H12BrFN2O2S2/c1-20(17,18)16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-19-12/h2-6,15-16H,7H2,1H3
InChIKeyZDGCVZDXUQSCBW-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3-aminothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 66387952
N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838312
N-[2-fluoro-5-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43731832
N-[2-fluoro-5-(furan-3-ylmethylamino)phenyl]methanesulfonamide
CID 63204406
N-[2-fluoro-5-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761228
N-[5-[(1-ethylpyrrol-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 66412524
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
N-[3-[(3-bromothiophen-2-yl)sulfonylamino]-4-fluorophenyl]acetamide
CID 61061547
N-(5-chloro-2-fluorophenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106030361
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
CID 63487819

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide (CID 115380061) is N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(NCc2sccc2Br)ccc1F.
What is the InChIKey of N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide?
The InChIKey is ZDGCVZDXUQSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c1-20(17,18)16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-19-12/h2-6,15-16H,7H2,1H3.
What are the key properties of N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide?
N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 115380061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).