4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide

C22H26N2O4S — CID 9314898

IUPAC4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-21-9-5-4-8-20(21)23-29(26,27)19-13-10-18(11-14-19)12-15-22(25)24-16-6-2-3-7-17-24/h4-5,8-15,23H,2-3,6-7,16-17H2,1H3/b15-12+
InChIKeyMFUCQGRSWPYWKE-NTCAYCPXSA-N
MW414.53 g/mol
LogP3.91
Rot. Bonds6

About 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide

4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 9314898) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID9314898
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-21-9-5-4-8-20(21)23-29(26,27)19-13-10-18(11-14-19)12-15-22(25)24-16-6-2-3-7-17-24/h4-5,8-15,23H,2-3,6-7,16-17H2,1H3/b15-12+
InChIKeyMFUCQGRSWPYWKE-NTCAYCPXSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 46533187
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]benzenesulfonamide
CID 26877492
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
CID 56571495
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 42992234
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-N-(4-fluoro-2-methylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26886402
(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide
CID 86953157
(E)-N-(5-fluoro-2-methylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26696619
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 9314898) is 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is MFUCQGRSWPYWKE-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-21-9-5-4-8-20(21)23-29(26,27)19-13-10-18(11-14-19)12-15-22(25)24-16-6-2-3-7-17-24/h4-5,8-15,23H,2-3,6-7,16-17H2,1H3/b15-12+.
What are the key properties of 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 9314898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).