3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C22H30FN3O4S — CID 90294206

IUPAC3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCc1ccc(F)c(S(=O)(=O)NC(C)(C)C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)c1
InChIInChI=1S/C22H30FN3O4S/c1-13-4-5-16(23)17(6-13)31(29,30)26-20(2,3)19(28)25-22-10-14-7-15(11-22)9-21(8-14,12-22)18(24)27/h4-6,14-15,26H,7-12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyLBGBVZAXSYKMPK-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.13
Rot. Bonds6

About 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294206) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID90294206
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCc1ccc(F)c(S(=O)(=O)NC(C)(C)C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)c1
InChIInChI=1S/C22H30FN3O4S/c1-13-4-5-16(23)17(6-13)31(29,30)26-20(2,3)19(28)25-22-10-14-7-15(11-22)9-21(8-14,12-22)18(24)27/h4-6,14-15,26H,7-12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyLBGBVZAXSYKMPK-UHFFFAOYSA-N
XLogP2.13
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 90294206) is 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is Cc1ccc(F)c(S(=O)(=O)NC(C)(C)C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)c1.
What is the InChIKey of 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is LBGBVZAXSYKMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-13-4-5-16(23)17(6-13)31(29,30)26-20(2,3)19(28)25-22-10-14-7-15(11-22)9-21(8-14,12-22)18(24)27/h4-6,14-15,26H,7-12H2,1-3H3,(H2,24,27)(H,25,28).
What are the key properties of 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).