4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

C22H27ClFN3O4S — CID 71541927

IUPAC4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1)C(C3)C2
InChIInChI=1S/C22H27ClFN3O4S/c23-17-7-16(3-4-18(17)24)32(30,31)27(15-1-2-15)11-19(28)26-20-13-5-12-6-14(20)10-22(8-12,9-13)21(25)29/h3-4,7,12-15,20H,1-2,5-6,8-11H2,(H2,25,29)(H,26,28)
InChIKeyRSUPCAMIMBILKH-UHFFFAOYSA-N
MW483.99 g/mol
LogP2.43
Rot. Bonds7

About 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (PubChem CID 71541927) has the molecular formula C22H27ClFN3O4S and a molecular weight of 483.99 g/mol. Its IUPAC name is 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
PubChem CID71541927
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1)C(C3)C2
InChIInChI=1S/C22H27ClFN3O4S/c23-17-7-16(3-4-18(17)24)32(30,31)27(15-1-2-15)11-19(28)26-20-13-5-12-6-14(20)10-22(8-12,9-13)21(25)29/h3-4,7,12-15,20H,1-2,5-6,8-11H2,(H2,25,29)(H,26,28)
InChIKeyRSUPCAMIMBILKH-UHFFFAOYSA-N
XLogP2.43
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (CID 71541927) is 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1)C(C3)C2.
What is the InChIKey of 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is RSUPCAMIMBILKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S/c23-17-7-16(3-4-18(17)24)32(30,31)27(15-1-2-15)11-19(28)26-20-13-5-12-6-14(20)10-22(8-12,9-13)21(25)29/h3-4,7,12-15,20H,1-2,5-6,8-11H2,(H2,25,29)(H,26,28).
What are the key properties of 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 483.99 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71541927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).