N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide

C27H29NO4S — CID 72557024

IUPACN-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
SMILESCCCCOc1ccc2c(c1)OCc1ccccc1C2=C(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H29NO4S/c1-4-5-15-31-23-13-14-25-26(17-23)32-18-21-9-6-7-12-24(21)27(25)19(2)20-10-8-11-22(16-20)28-33(3,29)30/h6-14,16-17,28H,4-5,15,18H2,1-3H3
InChIKeyJQFJJLCPXZFSCJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.11
Rot. Bonds7

About N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide

N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide (PubChem CID 72557024) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
PubChem CID72557024
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC NameN-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
SMILESCCCCOc1ccc2c(c1)OCc1ccccc1C2=C(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H29NO4S/c1-4-5-15-31-23-13-14-25-26(17-23)32-18-21-9-6-7-12-24(21)27(25)19(2)20-10-8-11-22(16-20)28-33(3,29)30/h6-14,16-17,28H,4-5,15,18H2,1-3H3
InChIKeyJQFJJLCPXZFSCJ-UHFFFAOYSA-N
XLogP6.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide (CID 72557024) is N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide is CCCCOc1ccc2c(c1)OCc1ccccc1C2=C(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The InChIKey is JQFJJLCPXZFSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-4-5-15-31-23-13-14-25-26(17-23)32-18-21-9-6-7-12-24(21)27(25)19(2)20-10-8-11-22(16-20)28-33(3,29)30/h6-14,16-17,28H,4-5,15,18H2,1-3H3.
What are the key properties of N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72557024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).