(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate

C21H25ClN2O5S — CID 71249110

IUPAC(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)C1(NS(=O)(=O)c4ccccc4Cl)CC1)C(C3)C2
InChIInChI=1S/C21H25ClN2O5S/c22-15-3-1-2-4-16(15)30(27,28)24-21(5-6-21)19(26)29-17-13-7-12-8-14(17)11-20(9-12,10-13)18(23)25/h1-4,12-14,17,24H,5-11H2,(H2,23,25)
InChIKeyONEBSTDWDWJSQV-UHFFFAOYSA-N
MW452.96 g/mol
LogP2.37
Rot. Bonds6

About (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate

(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate (PubChem CID 71249110) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate
PubChem CID71249110
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)C1(NS(=O)(=O)c4ccccc4Cl)CC1)C(C3)C2
InChIInChI=1S/C21H25ClN2O5S/c22-15-3-1-2-4-16(15)30(27,28)24-21(5-6-21)19(26)29-17-13-7-12-8-14(17)11-20(9-12,10-13)18(23)25/h1-4,12-14,17,24H,5-11H2,(H2,23,25)
InChIKeyONEBSTDWDWJSQV-UHFFFAOYSA-N
XLogP2.37
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 158338343
4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
CID 148845023
4-[2-oxo-2-[1-(quinolin-8-ylsulfonylamino)cyclopropyl]ethyl]adamantane-1-carboxamide
CID 146920788
4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146
4-[[1-[(1-methylindol-7-yl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035243
3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294402
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
CID 89402857
CID 89402857
4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
CID 118035002
N-(5-carbamoyl-2-adamantyl)-3-[(3-chloro-2-fluorophenyl)sulfonylamino]benzenecarboximidate
CID 131635818
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate (CID 71249110) is (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)C1(NS(=O)(=O)c4ccccc4Cl)CC1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The InChIKey is ONEBSTDWDWJSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c22-15-3-1-2-4-16(15)30(27,28)24-21(5-6-21)19(26)29-17-13-7-12-8-14(17)11-20(9-12,10-13)18(23)25/h1-4,12-14,17,24H,5-11H2,(H2,23,25).
What are the key properties of (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate?
(5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate has a molecular weight of 452.96 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 1-[(2-chlorophenyl)sulfonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 71249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).