N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C28H32ClN3O6S — CID 98053707

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32ClN3O6S/c1-18-7-13-23(16-24(18)32(34)35)39(36,37)31(25-15-22(29)12-14-26(25)38-6)17-27(33)30-19(2)20-8-10-21(11-9-20)28(3,4)5/h7-16,19H,17H2,1-6H3,(H,30,33)/t19-/m0/s1
InChIKeyPGTZIHFBFRNKCS-IBGZPJMESA-N
MW574.10 g/mol
LogP5.94
Rot. Bonds9

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 98053707) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID98053707
Molecular FormulaC28H32ClN3O6S
Molecular Weight574.10 g/mol
Exact Mass573.17
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32ClN3O6S/c1-18-7-13-23(16-24(18)32(34)35)39(36,37)31(25-15-22(29)12-14-26(25)38-6)17-27(33)30-19(2)20-8-10-21(11-9-20)28(3,4)5/h7-16,19H,17H2,1-6H3,(H,30,33)/t19-/m0/s1
InChIKeyPGTZIHFBFRNKCS-IBGZPJMESA-N
XLogP5.94
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.10
LogP ≤ 55.94
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-(5-chloro-2-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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898068
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43898072
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43896563
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 99130148
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345505
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 51345487
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126129898

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 98053707) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is PGTZIHFBFRNKCS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-18-7-13-23(16-24(18)32(34)35)39(36,37)31(25-15-22(29)12-14-26(25)38-6)17-27(33)30-19(2)20-8-10-21(11-9-20)28(3,4)5/h7-16,19H,17H2,1-6H3,(H,30,33)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 574.10 g/mol, XLogP of 5.94, 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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98053707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).