4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide

C20H21BrN4O2S — CID 24982993

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21BrN4O2S/c1-25(13-18(26)22-15-8-3-2-7-14(15)21)19(27)11-6-12-28-20-23-16-9-4-5-10-17(16)24-20/h2-5,7-10H,6,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyDJNANNYYVPNPBJ-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.29
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide (PubChem CID 24982993) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
PubChem CID24982993
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21BrN4O2S/c1-25(13-18(26)22-15-8-3-2-7-14(15)21)19(27)11-6-12-28-20-23-16-9-4-5-10-17(16)24-20/h2-5,7-10H,6,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyDJNANNYYVPNPBJ-UHFFFAOYSA-N
XLogP4.29
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
CID 22592209
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 1019067
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17427658
4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42905650

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide (CID 24982993) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide is CN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide?
The InChIKey is DJNANNYYVPNPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-25(13-18(26)22-15-8-3-2-7-14(15)21)19(27)11-6-12-28-20-23-16-9-4-5-10-17(16)24-20/h2-5,7-10H,6,11-13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide has a molecular weight of 461.39 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide is sourced from PubChem (CID 24982993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).