N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

C23H30N4O6S — CID 71247813

IUPACN-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCNC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCC1)C(C3)C2
InChIInChI=1S/C23H30N4O6S/c1-24-20(28)22-11-14-9-15(12-22)19(16(10-14)13-22)25-21(29)23(7-4-8-23)26-34(32,33)18-6-3-2-5-17(18)27(30)31/h2-3,5-6,14-16,19,26H,4,7-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyNAYALHUMBOYPSB-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.85
Rot. Bonds7

About N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 71247813) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID71247813
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESCNC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCC1)C(C3)C2
InChIInChI=1S/C23H30N4O6S/c1-24-20(28)22-11-14-9-15(12-22)19(16(10-14)13-22)25-21(29)23(7-4-8-23)26-34(32,33)18-6-3-2-5-17(18)27(30)31/h2-3,5-6,14-16,19,26H,4,7-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyNAYALHUMBOYPSB-UHFFFAOYSA-N
XLogP1.85
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146
6-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 71249127
4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
CID 148845023
CID 89402857
CID 89402857
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
4-[[1-[(1-methylindol-7-yl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035243
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
N-(2-adamantyl)-1-(quinolin-8-ylsulfonylamino)cyclopentane-1-carboxamide
CID 71247729
1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 110504585
4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide
CID 71246342
benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 165125265
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (CID 71247813) is N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is CNC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCC1)C(C3)C2.
What is the InChIKey of N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is NAYALHUMBOYPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-24-20(28)22-11-14-9-15(12-22)19(16(10-14)13-22)25-21(29)23(7-4-8-23)26-34(32,33)18-6-3-2-5-17(18)27(30)31/h2-3,5-6,14-16,19,26H,4,7-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[1-[(2-nitrophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71247813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).