N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide

C21H29N3O5S — CID 71248898

IUPACN-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O5S/c1-21(2,23(3)30(28,29)18-6-4-5-17(12-18)24(26)27)20(25)22-19-15-8-13-7-14(10-15)11-16(19)9-13/h4-6,12-16,19H,7-11H2,1-3H3,(H,22,25)
InChIKeyCACCEYYTFDVZSS-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.93
Rot. Bonds6

About N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide

N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71248898) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide
PubChem CID71248898
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O5S/c1-21(2,23(3)30(28,29)18-6-4-5-17(12-18)24(26)27)20(25)22-19-15-8-13-7-14(10-15)11-16(19)9-13/h4-6,12-16,19H,7-11H2,1-3H3,(H,22,25)
InChIKeyCACCEYYTFDVZSS-UHFFFAOYSA-N
XLogP2.93
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 25162516
N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 25163369
N-(2-adamantyl)-3-nitrobenzenesulfonamide
CID 2885953
4-[[2-Methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 90294153
N-[(4-fluorophenyl)methyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217786
N-[2-(4-fluorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 32514565
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46559984
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 56143465
N-[1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903014
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97088399
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97088400
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97088401

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide (CID 71248898) is N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide is CN(C(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is CACCEYYTFDVZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-21(2,23(3)30(28,29)18-6-4-5-17(12-18)24(26)27)20(25)22-19-15-8-13-7-14(10-15)11-16(19)9-13/h4-6,12-16,19H,7-11H2,1-3H3,(H,22,25).
What are the key properties of N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide?
N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 435.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-methyl-2-[methyl-(3-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71248898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).