2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C24H25N3O5S — CID 41066343

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S/c1-19(12-13-20-8-4-2-5-9-20)25-24(28)18-26(21-14-16-22(17-15-21)27(29)30)33(31,32)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyWHTIDCHHOSZRDG-IBGZPJMESA-N
MW467.55 g/mol
LogP3.93
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 41066343) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID41066343
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S/c1-19(12-13-20-8-4-2-5-9-20)25-24(28)18-26(21-14-16-22(17-15-21)27(29)30)33(31,32)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyWHTIDCHHOSZRDG-IBGZPJMESA-N
XLogP3.93
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.93
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'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209831
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209824
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
CID 43902172
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132739220
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562495
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 41066343) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is WHTIDCHHOSZRDG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-19(12-13-20-8-4-2-5-9-20)25-24(28)18-26(21-14-16-22(17-15-21)27(29)30)33(31,32)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 467.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 41066343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).