N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide

C23H25BrN4O2S2 — CID 66560151

IUPACN-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide
SMILESNC1=NC[C@H](Cc2ccccc2)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C23H25BrN4O2S2/c24-21-11-12-22(31-21)32(29,30)27-19(13-17-7-3-1-4-8-17)16-28-20(15-26-23(28)25)14-18-9-5-2-6-10-18/h1-12,19-20,27H,13-16H2,(H2,25,26)/t19-,20-/m0/s1
InChIKeyKNBNYNBQLFLERN-PMACEKPBSA-N
MW533.52 g/mol
LogP3.64
Rot. Bonds9

About N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide

N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide (PubChem CID 66560151) has the molecular formula C23H25BrN4O2S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide
PubChem CID66560151
Molecular FormulaC23H25BrN4O2S2
Molecular Weight533.52 g/mol
Exact Mass532.06
IUPAC NameN-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide
SMILESNC1=NC[C@H](Cc2ccccc2)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C23H25BrN4O2S2/c24-21-11-12-22(31-21)32(29,30)27-19(13-17-7-3-1-4-8-17)16-28-20(15-26-23(28)25)14-18-9-5-2-6-10-18/h1-12,19-20,27H,13-16H2,(H2,25,26)/t19-,20-/m0/s1
InChIKeyKNBNYNBQLFLERN-PMACEKPBSA-N
XLogP3.64
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide with MolForge

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Related Compounds

5-bromo-N-(1,3-dihydroxypropan-2-yl)thiophene-2-sulfonamide
CID 65314645
(5S)-5-benzyl-1-butyl-4,5-dihydroimidazol-2-amine
CID 23640807
N-benzyl-5-bromothiophene-2-sulfonamide
CID 848221
5-benzyl-1-(3-chlorophenyl)-4,5-dihydroimidazol-2-amine
CID 79505655
5-bromo-N-(1-chlorobutan-2-yl)thiophene-2-sulfonamide
CID 65033663
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-bromothiophene-2-sulfonamide
CID 5016701
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid
CID 68740912
5-bromo-N-(1-cyclopropylethyl)thiophene-2-sulfonamide
CID 55029070
N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 66560058
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 22500893
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide?
The IUPAC name of N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide (CID 66560151) is N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide is NC1=NC[C@H](Cc2ccccc2)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide?
The InChIKey is KNBNYNBQLFLERN-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25BrN4O2S2/c24-21-11-12-22(31-21)32(29,30)27-19(13-17-7-3-1-4-8-17)16-28-20(15-26-23(28)25)14-18-9-5-2-6-10-18/h1-12,19-20,27H,13-16H2,(H2,25,26)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide?
N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide has a molecular weight of 533.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5S)-2-amino-5-benzyl-4,5-dihydroimidazol-1-yl]-3-phenylpropan-2-yl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 66560151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).