2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C23H23N3O7S2 — CID 30209824

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H23N3O7S2/c1-17(18-8-14-21(15-9-18)34(2,30)31)24-23(27)16-25(19-10-12-20(13-11-19)26(28)29)35(32,33)22-6-4-3-5-7-22/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeySGTNQALBPMOUGD-QGZVFWFLSA-N
MW517.59 g/mol
LogP3.07
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 30209824) has the molecular formula C23H23N3O7S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID30209824
Molecular FormulaC23H23N3O7S2
Molecular Weight517.59 g/mol
Exact Mass517.10
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H23N3O7S2/c1-17(18-8-14-21(15-9-18)34(2,30)31)24-23(27)16-25(19-10-12-20(13-11-19)26(28)29)35(32,33)22-6-4-3-5-7-22/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeySGTNQALBPMOUGD-QGZVFWFLSA-N
XLogP3.07
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209831
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
2-(N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30210835
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
CID 43902172
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30176390
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165603
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30208372
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213474
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213477
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
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-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 30209824) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide is C[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is SGTNQALBPMOUGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N3O7S2/c1-17(18-8-14-21(15-9-18)34(2,30)31)24-23(27)16-25(19-10-12-20(13-11-19)26(28)29)35(32,33)22-6-4-3-5-7-22/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 30209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).