2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

C18H25Cl3N4O3S — CID 16599044

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H25Cl3N4O3S/c19-14-11-16(21)17(12-15(14)20)22-18(26)13-23-7-9-25(10-8-23)29(27,28)24-5-3-1-2-4-6-24/h11-12H,1-10,13H2,(H,22,26)
InChIKeyBKMNBNLWFDHALU-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 16599044) has the molecular formula C18H25Cl3N4O3S and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID16599044
Molecular FormulaC18H25Cl3N4O3S
Molecular Weight483.85 g/mol
Exact Mass482.07
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H25Cl3N4O3S/c19-14-11-16(21)17(12-15(14)20)22-18(26)13-23-7-9-25(10-8-23)29(27,28)24-5-3-1-2-4-6-24/h11-12H,1-10,13H2,(H,22,26)
InChIKeyBKMNBNLWFDHALU-UHFFFAOYSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2,5-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)acetamide
CID 6457048
1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid
CID 119907939
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 16599233
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4238150
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 17276248
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
2-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 32677650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (CID 16599044) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is BKMNBNLWFDHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl3N4O3S/c19-14-11-16(21)17(12-15(14)20)22-18(26)13-23-7-9-25(10-8-23)29(27,28)24-5-3-1-2-4-6-24/h11-12H,1-10,13H2,(H,22,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 483.85 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 16599044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).