N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide

C27H32BF2I2N5O4S — CID 171714109

IUPACN-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide
SMILESCC1=C(I)C(C)=[N+]2C1=Cc1cc(I)c(CCC(=O)NCCCCCCNC(=O)c3ccc(S(N)(=O)=O)cc3)n1[B-]2(F)F
InChIInChI=1S/C27H32BF2I2N5O4S/c1-17-24-16-20-15-22(31)23(37(20)28(29,30)36(24)18(2)26(17)32)11-12-25(38)34-13-5-3-4-6-14-35-27(39)19-7-9-21(10-8-19)42(33,40)41/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,34,38)(H,35,39)(H2,33,40,41)
InChIKeyKTSLYWMADUYWFD-UHFFFAOYSA-N
MW825.27 g/mol
LogP4.55
Rot. Bonds12

About N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide

N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide (PubChem CID 171714109) has the molecular formula C27H32BF2I2N5O4S and a molecular weight of 825.27 g/mol. Its IUPAC name is N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide
PubChem CID171714109
Molecular FormulaC27H32BF2I2N5O4S
Molecular Weight825.27 g/mol
Exact Mass825.03
IUPAC NameN-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide
SMILESCC1=C(I)C(C)=[N+]2C1=Cc1cc(I)c(CCC(=O)NCCCCCCNC(=O)c3ccc(S(N)(=O)=O)cc3)n1[B-]2(F)F
InChIInChI=1S/C27H32BF2I2N5O4S/c1-17-24-16-20-15-22(31)23(37(20)28(29,30)36(24)18(2)26(17)32)11-12-25(38)34-13-5-3-4-6-14-35-27(39)19-7-9-21(10-8-19)42(33,40)41/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,34,38)(H,35,39)(H2,33,40,41)
InChIKeyKTSLYWMADUYWFD-UHFFFAOYSA-N
XLogP4.55
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500825.27
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide 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

methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide
CID 122194134
6-oxo-N-[5-[(4-sulfamoylbenzoyl)amino]pentyl]-1H-pyridine-3-carboxamide
CID 118335380
N-(3-oxobutyl)-4-sulfamoylbenzamide
CID 23579196
methyl 7-[(4-sulfamoylbenzoyl)amino]heptyl hydrogen phosphate
CID 165163701
N-ethyl-4-sulfamoylbenzamide
CID 10242881
N-butylbutan-1-amine;N-propyl-4-sulfamoylbenzamide
CID 68610816
3-fluoro-N-hexyl-5-sulfamoylbenzamide
CID 65379977
N-methylethanamine;N-propyl-4-sulfamoylbenzamide
CID 68599383
N-ethyl-4-sulfamoylbenzamide;N-methylmethanamine
CID 68596264
4-(methylsulfamoyl)-N-nonylbenzamide
CID 46549901
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide (CID 171714109) is N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide is CC1=C(I)C(C)=[N+]2C1=Cc1cc(I)c(CCC(=O)NCCCCCCNC(=O)c3ccc(S(N)(=O)=O)cc3)n1[B-]2(F)F.
What is the InChIKey of N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide?
The InChIKey is KTSLYWMADUYWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BF2I2N5O4S/c1-17-24-16-20-15-22(31)23(37(20)28(29,30)36(24)18(2)26(17)32)11-12-25(38)34-13-5-3-4-6-14-35-27(39)19-7-9-21(10-8-19)42(33,40)41/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,34,38)(H,35,39)(H2,33,40,41).
What are the key properties of N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide?
N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide has a molecular weight of 825.27 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2,2-difluoro-5,11-diiodo-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 171714109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).