1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide

C18H22Cl2N4O3S — CID 6491897

IUPAC1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H22Cl2N4O3S/c19-15-4-5-16(20)17(11-15)28(26,27)24-9-1-3-14(12-24)18(25)22-6-2-8-23-10-7-21-13-23/h4-5,7,10-11,13-14H,1-3,6,8-9,12H2,(H,22,25)
InChIKeyMWVOVGRUZRZOAL-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.80
Rot. Bonds7

About 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide

1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 6491897) has the molecular formula C18H22Cl2N4O3S and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
PubChem CID6491897
Molecular FormulaC18H22Cl2N4O3S
Molecular Weight445.37 g/mol
Exact Mass444.08
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H22Cl2N4O3S/c19-15-4-5-16(20)17(11-15)28(26,27)24-9-1-3-14(12-24)18(25)22-6-2-8-23-10-7-21-13-23/h4-5,7,10-11,13-14H,1-3,6,8-9,12H2,(H,22,25)
InChIKeyMWVOVGRUZRZOAL-UHFFFAOYSA-N
XLogP2.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide (CID 6491897) is 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide is O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is MWVOVGRUZRZOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3S/c19-15-4-5-16(20)17(11-15)28(26,27)24-9-1-3-14(12-24)18(25)22-6-2-8-23-10-7-21-13-23/h4-5,7,10-11,13-14H,1-3,6,8-9,12H2,(H,22,25).
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 6491897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).