2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide

C23H23N3O5S — CID 43902172

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
SMILESCCC(NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-2-22(18-9-5-3-6-10-18)24-23(27)17-25(19-13-15-20(16-14-19)26(28)29)32(30,31)21-11-7-4-8-12-21/h3-16,22H,2,17H2,1H3,(H,24,27)
InChIKeyZXZQGGFBCVRGEV-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.06
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide (PubChem CID 43902172) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
PubChem CID43902172
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
SMILESCCC(NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-2-22(18-9-5-3-6-10-18)24-23(27)17-25(19-13-15-20(16-14-19)26(28)29)32(30,31)21-11-7-4-8-12-21/h3-16,22H,2,17H2,1H3,(H,24,27)
InChIKeyZXZQGGFBCVRGEV-UHFFFAOYSA-N
XLogP4.06
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.06
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-ethylanilino]-N-(1-phenylpropyl)acetamide
CID 132611241
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(1-phenylpropyl)acetamide
CID 43901870
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
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-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
2-[N-(benzenesulfonyl)anilino]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 28572138
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylpropyl)acetamide
CID 46770565
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 30305609
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide (CID 43902172) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide is CCC(NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide?
The InChIKey is ZXZQGGFBCVRGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-22(18-9-5-3-6-10-18)24-23(27)17-25(19-13-15-20(16-14-19)26(28)29)32(30,31)21-11-7-4-8-12-21/h3-16,22H,2,17H2,1H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.06, 9 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-(1-phenylpropyl)acetamide is sourced from PubChem (CID 43902172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).