N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide

C27H31N3O4S — CID 2214261

IUPACN-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-20-4-5-21(2)26(18-20)35(32,33)28-19-22-6-8-23(9-7-22)27(31)30-16-14-29(15-17-30)24-10-12-25(34-3)13-11-24/h4-13,18,28H,14-17,19H2,1-3H3
InChIKeySTDPCASJNCSUED-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.75
Rot. Bonds7

About N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide

N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 2214261) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID2214261
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-20-4-5-21(2)26(18-20)35(32,33)28-19-22-6-8-23(9-7-22)27(31)30-16-14-29(15-17-30)24-10-12-25(34-3)13-11-24/h4-13,18,28H,14-17,19H2,1-3H3
InChIKeySTDPCASJNCSUED-UHFFFAOYSA-N
XLogP3.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.75
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-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide (CID 2214261) is N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is STDPCASJNCSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-4-5-21(2)26(18-20)35(32,33)28-19-22-6-8-23(9-7-22)27(31)30-16-14-29(15-17-30)24-10-12-25(34-3)13-11-24/h4-13,18,28H,14-17,19H2,1-3H3.
What are the key properties of N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 2214261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).