2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide

C16H21ClN4O3S — CID 6492937

IUPAC2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O
InChIInChI=1S/C16H21ClN4O3S/c1-13-14(17)5-3-6-15(13)21(25(2,23)24)11-16(22)19-7-4-9-20-10-8-18-12-20/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,19,22)
InChIKeyMMMRDXFVSAZWCW-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.82
Rot. Bonds8

About 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 6492937) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID6492937
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O
InChIInChI=1S/C16H21ClN4O3S/c1-13-14(17)5-3-6-15(13)21(25(2,23)24)11-16(22)19-7-4-9-20-10-8-18-12-20/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,19,22)
InChIKeyMMMRDXFVSAZWCW-UHFFFAOYSA-N
XLogP1.82
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30223013
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113154876
N-butyl-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 113154773
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-(2-chloro-6-fluorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 2963113
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338522
N-[(2S)-butan-2-yl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 7438945
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143958
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 46919892
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 75374612
N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113069981

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide (CID 6492937) is 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide is Cc1c(Cl)cccc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is MMMRDXFVSAZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-13-14(17)5-3-6-15(13)21(25(2,23)24)11-16(22)19-7-4-9-20-10-8-18-12-20/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,19,22).
What are the key properties of 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide?
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 384.89 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 6492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).