4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide

C23H28BrClN2O4S — CID 158338343

IUPAC4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccc(Br)cc4Cl)CCC1)C(C3)C2
InChIInChI=1S/C23H28BrClN2O4S/c24-16-2-3-19(18(25)8-16)32(30,31)27-23(4-1-5-23)20(28)9-17-14-6-13-7-15(17)12-22(10-13,11-14)21(26)29/h2-3,8,13-15,17,27H,1,4-7,9-12H2,(H2,26,29)
InChIKeyNNYVCWNTUJHLOH-UHFFFAOYSA-N
MW543.91 g/mol
LogP4.19
Rot. Bonds7

About 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide

4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 158338343) has the molecular formula C23H28BrClN2O4S and a molecular weight of 543.91 g/mol. Its IUPAC name is 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID158338343
Molecular FormulaC23H28BrClN2O4S
Molecular Weight543.91 g/mol
Exact Mass542.06
IUPAC Name4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccc(Br)cc4Cl)CCC1)C(C3)C2
InChIInChI=1S/C23H28BrClN2O4S/c24-16-2-3-19(18(25)8-16)32(30,31)27-23(4-1-5-23)20(28)9-17-14-6-13-7-15(17)12-22(10-13,11-14)21(26)29/h2-3,8,13-15,17,27H,1,4-7,9-12H2,(H2,26,29)
InChIKeyNNYVCWNTUJHLOH-UHFFFAOYSA-N
XLogP4.19
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide with MolForge

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Related Compounds

4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
CID 148845023
4-[2-[1-[(3-fluoro-4-methoxyphenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 157382787
4-[2-oxo-2-[1-(quinolin-8-ylsulfonylamino)cyclopropyl]ethyl]adamantane-1-carboxamide
CID 146920788
2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845918
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
CID 26983035
4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62526692
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445482
4-[3-[(2,4-dimethoxyphenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 159625064
3-[2-[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 158698743
1-[(2,5-dibromophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164987

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide (CID 158338343) is 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccc(Br)cc4Cl)CCC1)C(C3)C2.
What is the InChIKey of 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is NNYVCWNTUJHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O4S/c24-16-2-3-19(18(25)8-16)32(30,31)27-23(4-1-5-23)20(28)9-17-14-6-13-7-15(17)12-22(10-13,11-14)21(26)29/h2-3,8,13-15,17,27H,1,4-7,9-12H2,(H2,26,29).
What are the key properties of 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide?
4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 543.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 158338343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).