N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

C16H25N3O5S — CID 100571535

IUPACN-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC(C)[C@@H](C)NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-12(2)13(3)17-16(20)9-6-10-18(25(4,23)24)14-7-5-8-15(11-14)19(21)22/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,17,20)/t13-/m1/s1
InChIKeyGBYGPXZHECPLNE-CYBMUJFWSA-N
MW371.46 g/mol
LogP2.30
Rot. Bonds9

About N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 100571535) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID100571535
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC(C)[C@@H](C)NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-12(2)13(3)17-16(20)9-6-10-18(25(4,23)24)14-7-5-8-15(11-14)19(21)22/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,17,20)/t13-/m1/s1
InChIKeyGBYGPXZHECPLNE-CYBMUJFWSA-N
XLogP2.30
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide 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

N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133145374
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 100571535) is N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is CC(C)[C@@H](C)NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is GBYGPXZHECPLNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-12(2)13(3)17-16(20)9-6-10-18(25(4,23)24)14-7-5-8-15(11-14)19(21)22/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,17,20)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 371.46 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 100571535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).