N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide

C35H28N4O5S — CID 21015697

IUPACN-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide
SMILES[C-]#[N+]c1c(-c2ccccc2NS(C)(=O)=O)nc2c(OC(C)(C)C)cc(NC(=O)c3ccccc3)c3c2c1-c1ccccc1C3=O
InChIInChI=1S/C35H28N4O5S/c1-35(2,3)44-26-19-25(37-34(41)20-13-7-6-8-14-20)28-29-27(21-15-9-10-16-22(21)33(28)40)32(36-4)30(38-31(26)29)23-17-11-12-18-24(23)39-45(5,42)43/h6-19,39H,1-3,5H3,(H,37,41)
InChIKeyDOGVKQWLFHGQSU-UHFFFAOYSA-N
MW616.70 g/mol
LogP7.47
Rot. Bonds6

About N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide

N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide (PubChem CID 21015697) has the molecular formula C35H28N4O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide.

Molecular Properties

Compound NameN-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide
PubChem CID21015697
Molecular FormulaC35H28N4O5S
Molecular Weight616.70 g/mol
Exact Mass616.18
IUPAC NameN-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide
SMILES[C-]#[N+]c1c(-c2ccccc2NS(C)(=O)=O)nc2c(OC(C)(C)C)cc(NC(=O)c3ccccc3)c3c2c1-c1ccccc1C3=O
InChIInChI=1S/C35H28N4O5S/c1-35(2,3)44-26-19-25(37-34(41)20-13-7-6-8-14-20)28-29-27(21-15-9-10-16-22(21)33(28)40)32(36-4)30(38-31(26)29)23-17-11-12-18-24(23)39-45(5,42)43/h6-19,39H,1-3,5H3,(H,37,41)
InChIKeyDOGVKQWLFHGQSU-UHFFFAOYSA-N
XLogP7.47
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide with MolForge

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Related Compounds

dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
CID 21015735
2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
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CID 35368704
N-[2-[(3,4,5-trimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 69347102
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CID 35368167
3-(methanesulfonamido)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
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4-fluoro-N-[2-(methanesulfonamido)phenyl]benzamide
CID 35368090
1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 157351834

Frequently Asked Questions

What is the IUPAC name of N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide?
The IUPAC name of N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide (CID 21015697) is N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide.
What is the SMILES notation for N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide?
The canonical SMILES for N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide is [C-]#[N+]c1c(-c2ccccc2NS(C)(=O)=O)nc2c(OC(C)(C)C)cc(NC(=O)c3ccccc3)c3c2c1-c1ccccc1C3=O.
What is the InChIKey of N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide?
The InChIKey is DOGVKQWLFHGQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O5S/c1-35(2,3)44-26-19-25(37-34(41)20-13-7-6-8-14-20)28-29-27(21-15-9-10-16-22(21)33(28)40)32(36-4)30(38-31(26)29)23-17-11-12-18-24(23)39-45(5,42)43/h6-19,39H,1-3,5H3,(H,37,41).
What are the key properties of N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide?
N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide has a molecular weight of 616.70 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[16-isocyano-15-[2-(methanesulfonamido)phenyl]-12-[(2-methylpropan-2-yl)oxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]benzamide is sourced from PubChem (CID 21015697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).