4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

C28H33N3O4S — CID 71543048

IUPAC4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-31(36(34,35)23-9-7-20(8-10-23)19-5-3-2-4-6-19)28(11-12-28)26(33)30-24-21-13-18-14-22(24)17-27(15-18,16-21)25(29)32/h2-10,18,21-22,24H,11-17H2,1H3,(H2,29,32)(H,30,33)
InChIKeyCYYVYPVCWKOLRM-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.30
Rot. Bonds7

About 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 71543048) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID71543048
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-31(36(34,35)23-9-7-20(8-10-23)19-5-3-2-4-6-19)28(11-12-28)26(33)30-24-21-13-18-14-22(24)17-27(15-18,16-21)25(29)32/h2-10,18,21-22,24H,11-17H2,1H3,(H2,29,32)(H,30,33)
InChIKeyCYYVYPVCWKOLRM-UHFFFAOYSA-N
XLogP3.30
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (CID 71543048) is 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is CN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is CYYVYPVCWKOLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-31(36(34,35)23-9-7-20(8-10-23)19-5-3-2-4-6-19)28(11-12-28)26(33)30-24-21-13-18-14-22(24)17-27(15-18,16-21)25(29)32/h2-10,18,21-22,24H,11-17H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71543048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).