N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide

C17H26N4O5S — CID 9184023

IUPACN-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-12-3-5-14(6-4-12)20-27(25,26)15-7-8-16(17(11-15)21(23)24)19-10-9-18-13(2)22/h7-8,11-12,14,19-20H,3-6,9-10H2,1-2H3,(H,18,22)
InChIKeyZZCNTZRCLCZIPW-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.00
Rot. Bonds8

About N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide

N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide (PubChem CID 9184023) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
PubChem CID9184023
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-12-3-5-14(6-4-12)20-27(25,26)15-7-8-16(17(11-15)21(23)24)19-10-9-18-13(2)22/h7-8,11-12,14,19-20H,3-6,9-10H2,1-2H3,(H,18,22)
InChIKeyZZCNTZRCLCZIPW-UHFFFAOYSA-N
XLogP2.00
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
CID 52521120
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 75450299
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
4-hydrazinyl-N-(3-methylcyclobutyl)-3-nitrobenzenesulfonamide
CID 113467300
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide (CID 9184023) is N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide is CC(=O)NCCNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide?
The InChIKey is ZZCNTZRCLCZIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-12-3-5-14(6-4-12)20-27(25,26)15-7-8-16(17(11-15)21(23)24)19-10-9-18-13(2)22/h7-8,11-12,14,19-20H,3-6,9-10H2,1-2H3,(H,18,22).
What are the key properties of N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide?
N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide is sourced from PubChem (CID 9184023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).