4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H29N3O5S — CID 122187902

IUPAC4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O5S/c1-20(2,24-30(28,29)16-5-3-15(25)4-6-16)19(27)23-17-13-7-12-8-14(17)11-21(9-12,10-13)18(22)26/h3-6,12-14,17,24-25H,7-11H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyHBEAIRAUSWQMSP-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.25
Rot. Bonds6

About 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 122187902) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID122187902
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O5S/c1-20(2,24-30(28,29)16-5-3-15(25)4-6-16)19(27)23-17-13-7-12-8-14(17)11-21(9-12,10-13)18(22)26/h3-6,12-14,17,24-25H,7-11H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyHBEAIRAUSWQMSP-UHFFFAOYSA-N
XLogP1.25
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 122187902) is 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is HBEAIRAUSWQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-20(2,24-30(28,29)16-5-3-15(25)4-6-16)19(27)23-17-13-7-12-8-14(17)11-21(9-12,10-13)18(22)26/h3-6,12-14,17,24-25H,7-11H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 122187902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).