3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide

C27H31N3O6S — CID 126410630

IUPAC3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O6S/c1-28(37(32,33)24-13-14-25(35-3)26(19-24)36-4)21-7-5-20(6-8-21)27(31)30-17-15-29(16-18-30)22-9-11-23(34-2)12-10-22/h5-14,19H,15-18H2,1-4H3
InChIKeyAUAUWJDZYXHDNK-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.50
Rot. Bonds8

About 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide

3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 126410630) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID126410630
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O6S/c1-28(37(32,33)24-13-14-25(35-3)26(19-24)36-4)21-7-5-20(6-8-21)27(31)30-17-15-29(16-18-30)22-9-11-23(34-2)12-10-22/h5-14,19H,15-18H2,1-4H3
InChIKeyAUAUWJDZYXHDNK-UHFFFAOYSA-N
XLogP3.50
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-methyl-N-[4-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 1289307
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide (CID 126410630) is 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is AUAUWJDZYXHDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-28(37(32,33)24-13-14-25(35-3)26(19-24)36-4)21-7-5-20(6-8-21)27(31)30-17-15-29(16-18-30)22-9-11-23(34-2)12-10-22/h5-14,19H,15-18H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 126410630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).