4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide

C23H33N3O4S — CID 54756171

IUPAC4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H33N3O4S/c1-14-6-4-5-7-18(14)31(29,30)26-22(2,3)13-19(27)25-20-16-8-15-9-17(20)12-23(10-15,11-16)21(24)28/h4-7,15-17,20,26H,8-13H2,1-3H3,(H2,24,28)(H,25,27)
InChIKeyMDKUNIGZKQLOSL-UHFFFAOYSA-N
MW447.60 g/mol
LogP2.24
Rot. Bonds7

About 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide

4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide (PubChem CID 54756171) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
PubChem CID54756171
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H33N3O4S/c1-14-6-4-5-7-18(14)31(29,30)26-22(2,3)13-19(27)25-20-16-8-15-9-17(20)12-23(10-15,11-16)21(24)28/h4-7,15-17,20,26H,8-13H2,1-3H3,(H2,24,28)(H,25,27)
InChIKeyMDKUNIGZKQLOSL-UHFFFAOYSA-N
XLogP2.24
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide (CID 54756171) is 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide is Cc1ccccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The InChIKey is MDKUNIGZKQLOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-14-6-4-5-7-18(14)31(29,30)26-22(2,3)13-19(27)25-20-16-8-15-9-17(20)12-23(10-15,11-16)21(24)28/h4-7,15-17,20,26H,8-13H2,1-3H3,(H2,24,28)(H,25,27).
What are the key properties of 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 54756171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).