4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide

C22H28FN3O4S — CID 71541828

IUPAC4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FN3O4S/c23-16-1-5-18(6-2-16)31(29,30)26(17-3-4-17)12-19(27)25-20-14-7-13-8-15(20)11-22(9-13,10-14)21(24)28/h1-2,5-6,13-15,17,20H,3-4,7-12H2,(H2,24,28)(H,25,27)
InChIKeyUAHDXHCSQYNRTQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.78
Rot. Bonds7

About 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide

4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide (PubChem CID 71541828) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
PubChem CID71541828
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FN3O4S/c23-16-1-5-18(6-2-16)31(29,30)26(17-3-4-17)12-19(27)25-20-14-7-13-8-15(20)11-22(9-13,10-14)21(24)28/h1-2,5-6,13-15,17,20H,3-4,7-12H2,(H2,24,28)(H,25,27)
InChIKeyUAHDXHCSQYNRTQ-UHFFFAOYSA-N
XLogP1.78
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide (CID 71541828) is 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is UAHDXHCSQYNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c23-16-1-5-18(6-2-16)31(29,30)26(17-3-4-17)12-19(27)25-20-14-7-13-8-15(20)11-22(9-13,10-14)21(24)28/h1-2,5-6,13-15,17,20H,3-4,7-12H2,(H2,24,28)(H,25,27).
What are the key properties of 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71541828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).