N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate

C24H24ClFN3O4S- — CID 131635818

IUPACN-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate
SMILESNC(=O)C12CC3CC(C1)C(/N=C(\[O-])c1cccc(NS(=O)(=O)c4cccc(Cl)c4F)c1)C(C3)C2
InChIInChI=1S/C24H25ClFN3O4S/c25-18-5-2-6-19(20(18)26)34(32,33)29-17-4-1-3-14(9-17)22(30)28-21-15-7-13-8-16(21)12-24(10-13,11-15)23(27)31/h1-6,9,13,15-16,21,29H,7-8,10-12H2,(H2,27,31)(H,28,30)/p-1
InChIKeyCSHUOYRDGBYECG-UHFFFAOYSA-M
MW504.99 g/mol
LogP3.07
Rot. Bonds6

About N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate

N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate (PubChem CID 131635818) has the molecular formula C24H24ClFN3O4S- and a molecular weight of 504.99 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate
PubChem CID131635818
Molecular FormulaC24H24ClFN3O4S-
Molecular Weight504.99 g/mol
Exact Mass504.12
IUPAC NameN-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate
SMILESNC(=O)C12CC3CC(C1)C(/N=C(\[O-])c1cccc(NS(=O)(=O)c4cccc(Cl)c4F)c1)C(C3)C2
InChIInChI=1S/C24H25ClFN3O4S/c25-18-5-2-6-19(20(18)26)34(32,33)29-17-4-1-3-14(9-17)22(30)28-21-15-7-13-8-16(21)12-24(10-13,11-15)23(27)31/h1-6,9,13,15-16,21,29H,7-8,10-12H2,(H2,27,31)(H,28,30)/p-1
InChIKeyCSHUOYRDGBYECG-UHFFFAOYSA-M
XLogP3.07
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(2,4,5-trifluorophenyl)sulfonylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118260382
4-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118260381
4-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118260375
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 71249110
4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
CID 118035002
3-chloro-2-fluoro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 60531938
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
CID 60532477
4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87441379
3-[(2-methylphenyl)sulfonylamino]benzamide
CID 63000187
3-[(2-amino-5-fluorophenyl)sulfonylamino]benzamide
CID 61107352
3-[(2-amino-5-chlorophenyl)sulfonylamino]benzamide
CID 61107535

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate (CID 131635818) is N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate is NC(=O)C12CC3CC(C1)C(/N=C(\[O-])c1cccc(NS(=O)(=O)c4cccc(Cl)c4F)c1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate?
The InChIKey is CSHUOYRDGBYECG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25ClFN3O4S/c25-18-5-2-6-19(20(18)26)34(32,33)29-17-4-1-3-14(9-17)22(30)28-21-15-7-13-8-16(21)12-24(10-13,11-15)23(27)31/h1-6,9,13,15-16,21,29H,7-8,10-12H2,(H2,27,31)(H,28,30)/p-1.
What are the key properties of N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate?
N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate has a molecular weight of 504.99 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate is sourced from PubChem (CID 131635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).