N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide

C22H28N4O3S — CID 55430541

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)NC(CC(C)C)c1nc2ccccc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-15(2)13-19(22-24-17-10-6-7-11-18(17)25-22)23-21(27)14-26(30(4,28)29)20-12-8-5-9-16(20)3/h5-12,15,19H,13-14H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyKISCSBQHRYOTET-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.54
Rot. Bonds8

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 55430541) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID55430541
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)NC(CC(C)C)c1nc2ccccc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-15(2)13-19(22-24-17-10-6-7-11-18(17)25-22)23-21(27)14-26(30(4,28)29)20-12-8-5-9-16(20)3/h5-12,15,19H,13-14H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyKISCSBQHRYOTET-UHFFFAOYSA-N
XLogP3.54
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567894
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
2-(4-aminophenyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]acetamide;dihydrochloride
CID 119836753
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28572798
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36612731
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
CID 46637612
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)propanamide
CID 91638824
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 9367440

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide (CID 55430541) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide is Cc1ccccc1N(CC(=O)NC(CC(C)C)c1nc2ccccc2[nH]1)S(C)(=O)=O.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is KISCSBQHRYOTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15(2)13-19(22-24-17-10-6-7-11-18(17)25-22)23-21(27)14-26(30(4,28)29)20-12-8-5-9-16(20)3/h5-12,15,19H,13-14H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 428.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 55430541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).