4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide

C26H20N4O4S — CID 155536654

IUPAC4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIInChI=1S/C26H20N4O4S/c1-15(31)16-6-9-18(10-7-16)35(33,34)29-17-8-11-23-21(14-17)26(32)30-13-12-20-19-4-2-3-5-22(19)27-24(20)25(30)28-23/h2-11,14,27,29H,12-13H2,1H3
InChIKeyMMAYFDARSFNYIY-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.10
Rot. Bonds4

About 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide

4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide (PubChem CID 155536654) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
PubChem CID155536654
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIInChI=1S/C26H20N4O4S/c1-15(31)16-6-9-18(10-7-16)35(33,34)29-17-8-11-23-21(14-17)26(32)30-13-12-20-19-4-2-3-5-22(19)27-24(20)25(30)28-23/h2-11,14,27,29H,12-13H2,1H3
InChIKeyMMAYFDARSFNYIY-UHFFFAOYSA-N
XLogP4.10
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
4-acetyl-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 38943742
18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 135471595
4-acetyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729102
4-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]benzenesulfonamide
CID 59191080
4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
CID 170561065
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
CID 20927608
4-methyl-N-(3-methyl-4-oxoquinazolin-6-yl)benzenesulfonamide
CID 169372734
17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
CID 155549411

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide (CID 155536654) is 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1.
What is the InChIKey of 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide?
The InChIKey is MMAYFDARSFNYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-15(31)16-6-9-18(10-7-16)35(33,34)29-17-8-11-23-21(14-17)26(32)30-13-12-20-19-4-2-3-5-22(19)27-24(20)25(30)28-23/h2-11,14,27,29H,12-13H2,1H3.
What are the key properties of 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide?
4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide has a molecular weight of 484.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide is sourced from PubChem (CID 155536654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).