4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H27F2N3O4S — CID 71249017

IUPAC4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27F2N3O4S/c1-20(2,26-31(29,30)16-6-14(22)5-15(23)7-16)19(28)25-17-12-3-11-4-13(17)10-21(8-11,9-12)18(24)27/h5-7,11-13,17,26H,3-4,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyZXNJFMYNNXCBLV-UHFFFAOYSA-N
MW455.53 g/mol
LogP1.82
Rot. Bonds6

About 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 71249017) has the molecular formula C21H27F2N3O4S and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID71249017
Molecular FormulaC21H27F2N3O4S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27F2N3O4S/c1-20(2,26-31(29,30)16-6-14(22)5-15(23)7-16)19(28)25-17-12-3-11-4-13(17)10-21(8-11,9-12)18(24)27/h5-7,11-13,17,26H,3-4,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyZXNJFMYNNXCBLV-UHFFFAOYSA-N
XLogP1.82
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 71249017) is 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is ZXNJFMYNNXCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4S/c1-20(2,26-31(29,30)16-6-14(22)5-15(23)7-16)19(28)25-17-12-3-11-4-13(17)10-21(8-11,9-12)18(24)27/h5-7,11-13,17,26H,3-4,8-10H2,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).