N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide

C12H12BrClN2O2S2 — CID 43708393

IUPACN-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H12BrClN2O2S2/c1-20(17,18)16-9-2-3-11(14)12(5-9)15-6-10-4-8(13)7-19-10/h2-5,7,15-16H,6H2,1H3
InChIKeyYNXFVVYAKKRZBY-UHFFFAOYSA-N
MW395.73 g/mol
LogP4.15
Rot. Bonds5

About N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide

N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide (PubChem CID 43708393) has the molecular formula C12H12BrClN2O2S2 and a molecular weight of 395.73 g/mol. Its IUPAC name is N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
PubChem CID43708393
Molecular FormulaC12H12BrClN2O2S2
Molecular Weight395.73 g/mol
Exact Mass393.92
IUPAC NameN-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H12BrClN2O2S2/c1-20(17,18)16-9-2-3-11(14)12(5-9)15-6-10-4-8(13)7-19-10/h2-5,7,15-16H,6H2,1H3
InChIKeyYNXFVVYAKKRZBY-UHFFFAOYSA-N
XLogP4.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 106885182
N-[4-chloro-3-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43708221
N-[4-chloro-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 107123951
N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 114555179
N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
CID 66397679
N-[4-chloro-3-(3-methylbutylamino)phenyl]methanesulfonamide
CID 43708233
5-bromo-N-[2-chloro-5-(methanesulfonamido)phenyl]thiophene-3-carboxamide
CID 60956126
N-[4-chloro-3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 62756131
N-[4-chloro-3-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79420664
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232
N-[2-chloro-5-(methanesulfonamido)phenyl]propane-2-sulfonamide
CID 62999677
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide (CID 43708393) is N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)c(NCc2cc(Br)cs2)c1.
What is the InChIKey of N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide?
The InChIKey is YNXFVVYAKKRZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S2/c1-20(17,18)16-9-2-3-11(14)12(5-9)15-6-10-4-8(13)7-19-10/h2-5,7,15-16H,6H2,1H3.
What are the key properties of N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide?
N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide has a molecular weight of 395.73 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 43708393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).