2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide

C27H39N5O5S — CID 59597561

IUPAC2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C27H39N5O5S/c1-20-15-24(37-6)16-21(2)27(20)38(35,36)31(5)19-26(34)30(4)18-25(33)29(3)17-22-9-13-32(14-10-22)23-7-11-28-12-8-23/h7-8,11-12,15-16,22H,9-10,13-14,17-19H2,1-6H3
InChIKeyDVQFQPPENBFGKX-UHFFFAOYSA-N
MW545.71 g/mol
LogP2.16
Rot. Bonds10

About 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide

2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide (PubChem CID 59597561) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
PubChem CID59597561
Molecular FormulaC27H39N5O5S
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC Name2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C27H39N5O5S/c1-20-15-24(37-6)16-21(2)27(20)38(35,36)31(5)19-26(34)30(4)18-25(33)29(3)17-22-9-13-32(14-10-22)23-7-11-28-12-8-23/h7-8,11-12,15-16,22H,9-10,13-14,17-19H2,1-6H3
InChIKeyDVQFQPPENBFGKX-UHFFFAOYSA-N
XLogP2.16
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide (CID 59597561) is 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC2CCN(c3ccncc3)CC2)c(C)c1.
What is the InChIKey of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The InChIKey is DVQFQPPENBFGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-20-15-24(37-6)16-21(2)27(20)38(35,36)31(5)19-26(34)30(4)18-25(33)29(3)17-22-9-13-32(14-10-22)23-7-11-28-12-8-23/h7-8,11-12,15-16,22H,9-10,13-14,17-19H2,1-6H3.
What are the key properties of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide has a molecular weight of 545.71 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide is sourced from PubChem (CID 59597561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).