2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide

C16H21ClN4O4S — CID 6493717

IUPAC2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCn1ccnc1
InChIInChI=1S/C16H21ClN4O4S/c1-20(11-16(22)19-6-3-8-21-9-7-18-12-21)26(23,24)15-10-13(17)4-5-14(15)25-2/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,19,22)
InChIKeyPLJJKHODQSACSN-UHFFFAOYSA-N
MW400.89 g/mol
LogP1.37
Rot. Bonds9

About 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 6493717) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID6493717
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Name2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCn1ccnc1
InChIInChI=1S/C16H21ClN4O4S/c1-20(11-16(22)19-6-3-8-21-9-7-18-12-21)26(23,24)15-10-13(17)4-5-14(15)25-2/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,19,22)
InChIKeyPLJJKHODQSACSN-UHFFFAOYSA-N
XLogP1.37
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100515201
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 45373349
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
2-[(5-chloro-2-ethoxyphenyl)sulfonyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 30167910
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(1,2-oxazol-3-yl)acetamide
CID 27260910
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45373358
N-(4-butylphenyl)-2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373368
3-(3-amino-4-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 82152650
2-[(5-chloro-2-ethoxyphenyl)sulfonyl-methylamino]-N-(3-propan-2-yloxypropyl)acetamide
CID 30168127
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide (CID 6493717) is 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide is COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCn1ccnc1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is PLJJKHODQSACSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4S/c1-20(11-16(22)19-6-3-8-21-9-7-18-12-21)26(23,24)15-10-13(17)4-5-14(15)25-2/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 6493717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).