N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C24H30N4O5S — CID 4574636

IUPACN-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H30N4O5S/c1-24(2,3)18-13-15-19(16-14-18)25-26-23(29)17-27(20-9-5-4-6-10-20)34(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,18H,13-17H2,1-3H3,(H,26,29)/b25-19-
InChIKeyHHFJDIHLPIEXBY-PLRJNAJWSA-N
MW486.59 g/mol
LogP4.50
Rot. Bonds7

About N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 4574636) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID4574636
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H30N4O5S/c1-24(2,3)18-13-15-19(16-14-18)25-26-23(29)17-27(20-9-5-4-6-10-20)34(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,18H,13-17H2,1-3H3,(H,26,29)/b25-19-
InChIKeyHHFJDIHLPIEXBY-PLRJNAJWSA-N
XLogP4.50
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 4574636) is N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is HHFJDIHLPIEXBY-PLRJNAJWSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-24(2,3)18-13-15-19(16-14-18)25-26-23(29)17-27(20-9-5-4-6-10-20)34(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,18H,13-17H2,1-3H3,(H,26,29)/b25-19-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 486.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 4574636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).