N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

C25H27N3O4S — CID 2980680

IUPACN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O4S/c1-19-7-13-22(14-8-19)33(30,31)26-24-6-4-3-5-23(24)25(29)28-17-15-27(16-18-28)20-9-11-21(32-2)12-10-20/h3-14,26H,15-18H2,1-2H3
InChIKeyMVOHDMCSUSFIAA-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2980680) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2980680
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O4S/c1-19-7-13-22(14-8-19)33(30,31)26-24-6-4-3-5-23(24)25(29)28-17-15-27(16-18-28)20-9-11-21(32-2)12-10-20/h3-14,26H,15-18H2,1-2H3
InChIKeyMVOHDMCSUSFIAA-UHFFFAOYSA-N
XLogP3.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 2980680) is N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MVOHDMCSUSFIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-19-7-13-22(14-8-19)33(30,31)26-24-6-4-3-5-23(24)25(29)28-17-15-27(16-18-28)20-9-11-21(32-2)12-10-20/h3-14,26H,15-18H2,1-2H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2980680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).