N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C24H31N3O6S2 — CID 126034326

IUPACN-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-18-8-13-22(16-23(18)27(29)30)35(31,32)26(19-9-11-20(33-2)12-10-19)17-24(28)25-14-15-34-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,25,28)
InChIKeyVBLZNWAXSZUAGD-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.29
Rot. Bonds11

About N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 126034326) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID126034326
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC NameN-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-18-8-13-22(16-23(18)27(29)30)35(31,32)26(19-9-11-20(33-2)12-10-19)17-24(28)25-14-15-34-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,25,28)
InChIKeyVBLZNWAXSZUAGD-UHFFFAOYSA-N
XLogP4.29
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
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-(2-phenylethyl)acetamide
CID 2860878
N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
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
N-(2-cyclohexylsulfanylethyl)-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2928986
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 98183455
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 100575494
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100597145

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 126034326) is N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is VBLZNWAXSZUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-18-8-13-22(16-23(18)27(29)30)35(31,32)26(19-9-11-20(33-2)12-10-19)17-24(28)25-14-15-34-21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 521.66 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).