N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide

C18H17Cl4N3O3S — CID 16551770

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl4N3O3S/c19-13-14(20)16(24-17(22)15(13)21)18(26)23-11-5-7-12(8-6-11)29(27,28)25-9-3-1-2-4-10-25/h5-8H,1-4,9-10H2,(H,23,26)
InChIKeyZUHMFKLNPDHIMD-UHFFFAOYSA-N
MW497.23 g/mol
LogP5.51
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide (PubChem CID 16551770) has the molecular formula C18H17Cl4N3O3S and a molecular weight of 497.23 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
PubChem CID16551770
Molecular FormulaC18H17Cl4N3O3S
Molecular Weight497.23 g/mol
Exact Mass494.97
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl4N3O3S/c19-13-14(20)16(24-17(22)15(13)21)18(26)23-11-5-7-12(8-6-11)29(27,28)25-9-3-1-2-4-10-25/h5-8H,1-4,9-10H2,(H,23,26)
InChIKeyZUHMFKLNPDHIMD-UHFFFAOYSA-N
XLogP5.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19579243
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide (CID 16551770) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide?
The InChIKey is ZUHMFKLNPDHIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4N3O3S/c19-13-14(20)16(24-17(22)15(13)21)18(26)23-11-5-7-12(8-6-11)29(27,28)25-9-3-1-2-4-10-25/h5-8H,1-4,9-10H2,(H,23,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide has a molecular weight of 497.23 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide is sourced from PubChem (CID 16551770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).