N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide

C12H12BrClN2O2S2 — CID 81090482

IUPACN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)s2)cc1
InChIInChI=1S/C12H12BrClN2O2S2/c13-12-10(14)5-11(19-12)20(17,18)16-7-9-3-1-8(6-15)2-4-9/h1-5,16H,6-7,15H2
InChIKeyMKORSBSUTYGXFO-UHFFFAOYSA-N
MW395.73 g/mol
LogP3.10
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide (PubChem CID 81090482) has the molecular formula C12H12BrClN2O2S2 and a molecular weight of 395.73 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
PubChem CID81090482
Molecular FormulaC12H12BrClN2O2S2
Molecular Weight395.73 g/mol
Exact Mass393.92
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)s2)cc1
InChIInChI=1S/C12H12BrClN2O2S2/c13-12-10(14)5-11(19-12)20(17,18)16-7-9-3-1-8(6-15)2-4-9/h1-5,16H,6-7,15H2
InChIKeyMKORSBSUTYGXFO-UHFFFAOYSA-N
XLogP3.10
TPSA72.19 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 ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)phenyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577855
N-[(2-aminophenyl)methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80578169
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 81095097
5-bromo-4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 103293302
5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 80579950
5-bromo-N-(4-bromobutyl)-4-chlorothiophene-2-sulfonamide
CID 106846697
5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-4-methylthiophene-2-sulfonamide
CID 107232063
4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
CID 3794260
methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
CID 103493476
N-(1-aminopropan-2-yl)-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577776
5-bromo-4-chloro-N-[(2R)-2-hydroxypropyl]thiophene-2-sulfonamide
CID 83030123
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide (CID 81090482) is N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide is NCc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)s2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The InChIKey is MKORSBSUTYGXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S2/c13-12-10(14)5-11(19-12)20(17,18)16-7-9-3-1-8(6-15)2-4-9/h1-5,16H,6-7,15H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide has a molecular weight of 395.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 81090482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).