4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

C26H35N3O4S — CID 110063764

IUPAC4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1
InChIInChI=1S/C26H35N3O4S/c1-21(30)29-19-9-5-3-4-8-18-28(20-23-10-6-7-11-25(23)29)26(31)17-14-22-12-15-24(16-13-22)34(32,33)27-2/h6-7,10-13,15-16,27H,3-5,8-9,14,17-20H2,1-2H3
InChIKeyFRDRSHSQWRKFFG-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.87
Rot. Bonds5

About 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide (PubChem CID 110063764) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
PubChem CID110063764
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1
InChIInChI=1S/C26H35N3O4S/c1-21(30)29-19-9-5-3-4-8-18-28(20-23-10-6-7-11-25(23)29)26(31)17-14-22-12-15-24(16-13-22)34(32,33)27-2/h6-7,10-13,15-16,27H,3-5,8-9,14,17-20H2,1-2H3
InChIKeyFRDRSHSQWRKFFG-UHFFFAOYSA-N
XLogP3.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063895
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
N-methyl-4-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]benzenesulfonamide
CID 91786157
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119417766
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
CID 110063777
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
N-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide (CID 110063764) is 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CCC(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1.
What is the InChIKey of 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The InChIKey is FRDRSHSQWRKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-21(30)29-19-9-5-3-4-8-18-28(20-23-10-6-7-11-25(23)29)26(31)17-14-22-12-15-24(16-13-22)34(32,33)27-2/h6-7,10-13,15-16,27H,3-5,8-9,14,17-20H2,1-2H3.
What are the key properties of 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide has a molecular weight of 485.65 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 110063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).