formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide

C28H41N3O6S — CID 123244494

IUPACformic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1.O=CO
InChIInChI=1S/C27H39N3O4S.CH2O2/c1-21-19-26(34-4)20-22(2)27(21)35(32,33)29(3)16-6-5-7-25(31)9-8-23-12-17-30(18-13-23)24-10-14-28-15-11-24;2-1-3/h10-11,14-15,19-20,23H,5-9,12-13,16-18H2,1-4H3;1H,(H,2,3)
InChIKeyYYMXFBMKSGECMN-UHFFFAOYSA-N
MW547.72 g/mol
LogP4.46
Rot. Bonds12

About formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide

formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide (PubChem CID 123244494) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide.

Molecular Properties

Compound Nameformic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
PubChem CID123244494
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Nameformic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1.O=CO
InChIInChI=1S/C27H39N3O4S.CH2O2/c1-21-19-26(34-4)20-22(2)27(21)35(32,33)29(3)16-6-5-7-25(31)9-8-23-12-17-30(18-13-23)24-10-14-28-15-11-24;2-1-3/h10-11,14-15,19-20,23H,5-9,12-13,16-18H2,1-4H3;1H,(H,2,3)
InChIKeyYYMXFBMKSGECMN-UHFFFAOYSA-N
XLogP4.46
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide?
The IUPAC name of formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide (CID 123244494) is formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide.
What is the SMILES notation for formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide?
The canonical SMILES for formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1.O=CO.
What is the InChIKey of formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide?
The InChIKey is YYMXFBMKSGECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S.CH2O2/c1-21-19-26(34-4)20-22(2)27(21)35(32,33)29(3)16-6-5-7-25(31)9-8-23-12-17-30(18-13-23)24-10-14-28-15-11-24;2-1-3/h10-11,14-15,19-20,23H,5-9,12-13,16-18H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide?
formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide has a molecular weight of 547.72 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide is sourced from PubChem (CID 123244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).