N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C24H29N3O6S — CID 2929687

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H29N3O6S/c1-18-8-13-22(16-23(18)27(29)30)34(31,32)26(20-9-11-21(33-2)12-10-20)17-24(28)25-15-14-19-6-4-3-5-7-19/h6,8-13,16H,3-5,7,14-15,17H2,1-2H3,(H,25,28)
InChIKeyFJHMRYNRPLVYFP-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.11
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 2929687) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID2929687
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H29N3O6S/c1-18-8-13-22(16-23(18)27(29)30)34(31,32)26(20-9-11-21(33-2)12-10-20)17-24(28)25-15-14-19-6-4-3-5-7-19/h6,8-13,16H,3-5,7,14-15,17H2,1-2H3,(H,25,28)
InChIKeyFJHMRYNRPLVYFP-UHFFFAOYSA-N
XLogP4.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126034326
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43896584
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035393
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033858
N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 2929687) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is FJHMRYNRPLVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-18-8-13-22(16-23(18)27(29)30)34(31,32)26(20-9-11-21(33-2)12-10-20)17-24(28)25-15-14-19-6-4-3-5-7-19/h6,8-13,16H,3-5,7,14-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2929687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).