3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

C23H30ClN3O4S — CID 90294402

IUPAC3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1
InChIInChI=1S/C23H30ClN3O4S/c1-14-17(24)4-2-5-18(14)32(30,31)27-23(6-3-7-23)20(29)26-22-11-15-8-16(12-22)10-21(9-15,13-22)19(25)28/h2,4-5,15-16,27H,3,6-13H2,1H3,(H2,25,28)(H,26,29)
InChIKeyOKTNJLDFNUJUSR-UHFFFAOYSA-N
MW480.03 g/mol
LogP2.79
Rot. Bonds6

About 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 90294402) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID90294402
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1
InChIInChI=1S/C23H30ClN3O4S/c1-14-17(24)4-2-5-18(14)32(30,31)27-23(6-3-7-23)20(29)26-22-11-15-8-16(12-22)10-21(9-15,13-22)19(25)28/h2,4-5,15-16,27H,3,6-13H2,1H3,(H2,25,28)(H,26,29)
InChIKeyOKTNJLDFNUJUSR-UHFFFAOYSA-N
XLogP2.79
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (CID 90294402) is 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CCC1.
What is the InChIKey of 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is OKTNJLDFNUJUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-14-17(24)4-2-5-18(14)32(30,31)27-23(6-3-7-23)20(29)26-22-11-15-8-16(12-22)10-21(9-15,13-22)19(25)28/h2,4-5,15-16,27H,3,6-13H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 480.03 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).