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4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

C22H27Cl2N3O4S — CID 71543143

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H27Cl2N3O4S/c1-27(32(30,31)18-15(23)3-2-4-16(18)24)22(5-6-22)20(29)26-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)28/h2-4,12-14,17H,5-11H2,1H3,(H2,25,28)(H,26,29)
InChIKeyPNGMXPUDBBNGRF-UHFFFAOYSA-N
MW500.45 g/mol
LogP2.94
Rot. Bonds6

About 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 71543143) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID71543143
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H27Cl2N3O4S/c1-27(32(30,31)18-15(23)3-2-4-16(18)24)22(5-6-22)20(29)26-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)28/h2-4,12-14,17H,5-11H2,1H3,(H2,25,28)(H,26,29)
InChIKeyPNGMXPUDBBNGRF-UHFFFAOYSA-N
XLogP2.94
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (CID 71543143) is 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is CN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is PNGMXPUDBBNGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4S/c1-27(32(30,31)18-15(23)3-2-4-16(18)24)22(5-6-22)20(29)26-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)28/h2-4,12-14,17H,5-11H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 500.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71543143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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