N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide

C26H26N4O4S — CID 91800749

IUPACN-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-34-24-9-11-25(12-10-24)35(32,33)28-23-7-5-20(6-8-23)19-29-13-15-30(16-14-29)26(31)22-4-2-3-21(17-22)18-27/h2-12,17,28H,13-16,19H2,1H3
InChIKeyIXKIZPGJCKVQGU-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.33
Rot. Bonds7

About N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide

N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 91800749) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID91800749
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC NameN-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-34-24-9-11-25(12-10-24)35(32,33)28-23-7-5-20(6-8-23)19-29-13-15-30(16-14-29)26(31)22-4-2-3-21(17-22)18-27/h2-12,17,28H,13-16,19H2,1H3
InChIKeyIXKIZPGJCKVQGU-UHFFFAOYSA-N
XLogP3.33
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide (CID 91800749) is N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is IXKIZPGJCKVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-34-24-9-11-25(12-10-24)35(32,33)28-23-7-5-20(6-8-23)19-29-13-15-30(16-14-29)26(31)22-4-2-3-21(17-22)18-27/h2-12,17,28H,13-16,19H2,1H3.
What are the key properties of N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 91800749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).