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

C21H29N3O4S — CID 71249030

IUPAC4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O4S/c1-20(2,24-29(27,28)16-6-4-3-5-7-16)19(26)23-17-14-8-13-9-15(17)12-21(10-13,11-14)18(22)25/h3-7,13-15,17,24H,8-12H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyHSZJCINHDRLUDX-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.54
Rot. Bonds6

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

4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 71249030) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID71249030
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O4S/c1-20(2,24-29(27,28)16-6-4-3-5-7-16)19(26)23-17-14-8-13-9-15(17)12-21(10-13,11-14)18(22)25/h3-7,13-15,17,24H,8-12H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyHSZJCINHDRLUDX-UHFFFAOYSA-N
XLogP1.54
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 71249030) is 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is HSZJCINHDRLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-20(2,24-29(27,28)16-6-4-3-5-7-16)19(26)23-17-14-8-13-9-15(17)12-21(10-13,11-14)18(22)25/h3-7,13-15,17,24H,8-12H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzenesulfonamido)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71249030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).