N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide

C28H34N4O4S — CID 70142501

IUPACN-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1
InChIInChI=1S/C28H34N4O4S/c1-4-5-8-22-12-14-23(15-13-22)30-37(34,35)26-16-11-21(2)27(29-26)28(33)32-19-17-31(18-20-32)24-9-6-7-10-25(24)36-3/h6-7,9-16,30H,4-5,8,17-20H2,1-3H3
InChIKeyVSIVRGDDEFTOQJ-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.50
Rot. Bonds9

About N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide

N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide (PubChem CID 70142501) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
PubChem CID70142501
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1
InChIInChI=1S/C28H34N4O4S/c1-4-5-8-22-12-14-23(15-13-22)30-37(34,35)26-16-11-21(2)27(29-26)28(33)32-19-17-31(18-20-32)24-9-6-7-10-25(24)36-3/h6-7,9-16,30H,4-5,8,17-20H2,1-3H3
InChIKeyVSIVRGDDEFTOQJ-UHFFFAOYSA-N
XLogP4.50
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide (CID 70142501) is N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide?
The InChIKey is VSIVRGDDEFTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-4-5-8-22-12-14-23(15-13-22)30-37(34,35)26-16-11-21(2)27(29-26)28(33)32-19-17-31(18-20-32)24-9-6-7-10-25(24)36-3/h6-7,9-16,30H,4-5,8,17-20H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide?
N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide has a molecular weight of 522.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 70142501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).