4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide

C29H40ClN3O4S — CID 71246342

IUPAC4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)CCC1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C29H40ClN3O4S/c1-33(38(36,37)24-11-6-5-10-23(24)30)29(12-7-13-29)27(35)32-25-20-14-19-15-21(25)18-28(16-19,17-20)26(34)31-22-8-3-2-4-9-22/h5-6,10-11,19-22,25H,2-4,7-9,12-18H2,1H3,(H,31,34)(H,32,35)
InChIKeyXKIUKQLVAHEACT-UHFFFAOYSA-N
MW562.18 g/mol
LogP4.64
Rot. Bonds7

About 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide

4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide (PubChem CID 71246342) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide
PubChem CID71246342
Molecular FormulaC29H40ClN3O4S
Molecular Weight562.18 g/mol
Exact Mass561.24
IUPAC Name4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide
SMILESCN(C1(C(=O)NC2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)CCC1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C29H40ClN3O4S/c1-33(38(36,37)24-11-6-5-10-23(24)30)29(12-7-13-29)27(35)32-25-20-14-19-15-21(25)18-28(16-19,17-20)26(34)31-22-8-3-2-4-9-22/h5-6,10-11,19-22,25H,2-4,7-9,12-18H2,1H3,(H,31,34)(H,32,35)
InChIKeyXKIUKQLVAHEACT-UHFFFAOYSA-N
XLogP4.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.18
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide with MolForge

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Related Compounds

4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543048
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N-(2-hydroxyethyl)adamantane-1-carboxamide
CID 71247006
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
CID 71247102
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
CID 71247747
N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 71247813
4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
CID 157469314
3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294223
4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
CID 71247935
4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide (CID 71246342) is 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide is CN(C1(C(=O)NC2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)CCC1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide?
The InChIKey is XKIUKQLVAHEACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-33(38(36,37)24-11-6-5-10-23(24)30)29(12-7-13-29)27(35)32-25-20-14-19-15-21(25)18-28(16-19,17-20)26(34)31-22-8-3-2-4-9-22/h5-6,10-11,19-22,25H,2-4,7-9,12-18H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide?
4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide has a molecular weight of 562.18 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide is sourced from PubChem (CID 71246342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).