3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

C23H32N4O4S — CID 90294223

IUPAC3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C23H32N4O4S/c1-27(32(30,31)18-6-3-2-5-17(18)24)23(7-4-8-23)20(29)26-22-12-15-9-16(13-22)11-21(10-15,14-22)19(25)28/h2-3,5-6,15-16H,4,7-14,24H2,1H3,(H2,25,28)(H,26,29)
InChIKeyDWPJFGZWHWXHSL-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.75
Rot. Bonds6

About 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 90294223) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID90294223
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C23H32N4O4S/c1-27(32(30,31)18-6-3-2-5-17(18)24)23(7-4-8-23)20(29)26-22-12-15-9-16(13-22)11-21(10-15,14-22)19(25)28/h2-3,5-6,15-16H,4,7-14,24H2,1H3,(H2,25,28)(H,26,29)
InChIKeyDWPJFGZWHWXHSL-UHFFFAOYSA-N
XLogP1.75
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (CID 90294223) is 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is CN(C1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1)S(=O)(=O)c1ccccc1N.
What is the InChIKey of 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is DWPJFGZWHWXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-27(32(30,31)18-6-3-2-5-17(18)24)23(7-4-8-23)20(29)26-22-12-15-9-16(13-22)11-21(10-15,14-22)19(25)28/h2-3,5-6,15-16H,4,7-14,24H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).