2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide

C28H38N6O3S — CID 22273366

IUPAC2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide
SMILESCc1ccc(CNC2CCNCC2)cc1NC(=O)CN1CC(C)N(S(=O)(=O)c2cccc(C#N)c2)C(C)C1
InChIInChI=1S/C28H38N6O3S/c1-20-7-8-24(16-31-25-9-11-30-12-10-25)14-27(20)32-28(35)19-33-17-21(2)34(22(3)18-33)38(36,37)26-6-4-5-23(13-26)15-29/h4-8,13-14,21-22,25,30-31H,9-12,16-19H2,1-3H3,(H,32,35)
InChIKeyZTGOXFUKMQMNBX-UHFFFAOYSA-N
MW538.72 g/mol
LogP2.43
Rot. Bonds8

About 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide

2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide (PubChem CID 22273366) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide
PubChem CID22273366
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide
SMILESCc1ccc(CNC2CCNCC2)cc1NC(=O)CN1CC(C)N(S(=O)(=O)c2cccc(C#N)c2)C(C)C1
InChIInChI=1S/C28H38N6O3S/c1-20-7-8-24(16-31-25-9-11-30-12-10-25)14-27(20)32-28(35)19-33-17-21(2)34(22(3)18-33)38(36,37)26-6-4-5-23(13-26)15-29/h4-8,13-14,21-22,25,30-31H,9-12,16-19H2,1-3H3,(H,32,35)
InChIKeyZTGOXFUKMQMNBX-UHFFFAOYSA-N
XLogP2.43
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide?
The IUPAC name of 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide (CID 22273366) is 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide is Cc1ccc(CNC2CCNCC2)cc1NC(=O)CN1CC(C)N(S(=O)(=O)c2cccc(C#N)c2)C(C)C1.
What is the InChIKey of 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide?
The InChIKey is ZTGOXFUKMQMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-20-7-8-24(16-31-25-9-11-30-12-10-25)14-27(20)32-28(35)19-33-17-21(2)34(22(3)18-33)38(36,37)26-6-4-5-23(13-26)15-29/h4-8,13-14,21-22,25,30-31H,9-12,16-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide?
2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide has a molecular weight of 538.72 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-5-[(piperidin-4-ylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 22273366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).