N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide

C23H23NO3S2 — CID 10251834

IUPACN-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H23NO3S2/c1-17-11-12-22-21(15-17)23(20-10-6-5-7-18(20)16-27-22)28-14-13-24-29(25,26)19-8-3-2-4-9-19/h2-12,15,23-24H,13-14,16H2,1H3
InChIKeyDJWBDUUGCJUQLF-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.69
Rot. Bonds6

About N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide

N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide (PubChem CID 10251834) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide
PubChem CID10251834
Molecular FormulaC23H23NO3S2
Molecular Weight425.58 g/mol
Exact Mass425.11
IUPAC NameN-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H23NO3S2/c1-17-11-12-22-21(15-17)23(20-10-6-5-7-18(20)16-27-22)28-14-13-24-29(25,26)19-8-3-2-4-9-19/h2-12,15,23-24H,13-14,16H2,1H3
InChIKeyDJWBDUUGCJUQLF-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide (CID 10251834) is N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide is Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2.
What is the InChIKey of N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is DJWBDUUGCJUQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S2/c1-17-11-12-22-21(15-17)23(20-10-6-5-7-18(20)16-27-22)28-14-13-24-29(25,26)19-8-3-2-4-9-19/h2-12,15,23-24H,13-14,16H2,1H3.
What are the key properties of N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide?
N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 425.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 10251834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).