2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

C27H30N4O6S — CID 132686052

IUPAC2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-3-25(27(33)28-2)29(18-17-21-11-6-4-7-12-21)26(32)20-30(22-13-10-14-23(19-22)31(34)35)38(36,37)24-15-8-5-9-16-24/h4-16,19,25H,3,17-18,20H2,1-2H3,(H,28,33)
InChIKeyNOMFOSARQQKZBU-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.39
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 132686052) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID132686052
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-3-25(27(33)28-2)29(18-17-21-11-6-4-7-12-21)26(32)20-30(22-13-10-14-23(19-22)31(34)35)38(36,37)24-15-8-5-9-16-24/h4-16,19,25H,3,17-18,20H2,1-2H3,(H,28,33)
InChIKeyNOMFOSARQQKZBU-UHFFFAOYSA-N
XLogP3.39
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.39
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 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide 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-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686058
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125103379
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065966
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675766
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100693146
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558214
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686057
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132692261
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605511
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668890
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132683815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (CID 132686052) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is NOMFOSARQQKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-3-25(27(33)28-2)29(18-17-21-11-6-4-7-12-21)26(32)20-30(22-13-10-14-23(19-22)31(34)35)38(36,37)24-15-8-5-9-16-24/h4-16,19,25H,3,17-18,20H2,1-2H3,(H,28,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 538.63 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132686052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).