3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide

C27H29F2N3O4S — CID 25161778

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3
InChIKeyGGIWODNVLZJOOT-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.07
Rot. Bonds9

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide (PubChem CID 25161778) has the molecular formula C27H29F2N3O4S and a molecular weight of 529.61 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide
PubChem CID25161778
Molecular FormulaC27H29F2N3O4S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3
InChIKeyGGIWODNVLZJOOT-UHFFFAOYSA-N
XLogP4.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide (CID 25161778) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide?
The InChIKey is GGIWODNVLZJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide has a molecular weight of 529.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide is sourced from PubChem (CID 25161778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).