N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C28H33N3O6S — CID 99130148

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-19-7-16-25(17-26(19)31(33)34)38(35,36)30(23-12-14-24(37-6)15-13-23)18-27(32)29-20(2)21-8-10-22(11-9-21)28(3,4)5/h7-17,20H,18H2,1-6H3,(H,29,32)/t20-/m0/s1
InChIKeyOJHAHLXKLOCWKE-FQEVSTJZSA-N
MW539.65 g/mol
LogP5.28
Rot. Bonds9

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 99130148) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID99130148
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-19-7-16-25(17-26(19)31(33)34)38(35,36)30(23-12-14-24(37-6)15-13-23)18-27(32)29-20(2)21-8-10-22(11-9-21)28(3,4)5/h7-17,20H,18H2,1-6H3,(H,29,32)/t20-/m0/s1
InChIKeyOJHAHLXKLOCWKE-FQEVSTJZSA-N
XLogP5.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 133188704
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217825
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125048873
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 98053707
N-[1-(4-tert-butylphenyl)ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43900174
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863
N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2890634
2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 23519223
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 99130148) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is OJHAHLXKLOCWKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-19-7-16-25(17-26(19)31(33)34)38(35,36)30(23-12-14-24(37-6)15-13-23)18-27(32)29-20(2)21-8-10-22(11-9-21)28(3,4)5/h7-17,20H,18H2,1-6H3,(H,29,32)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 539.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 99130148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).