2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide

C18H21N3O5S — CID 7439020

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-14(2)19-18(22)13-20(15-9-11-16(12-10-15)21(23)24)27(25,26)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyQTPVPUTVNUOHDV-CQSZACIVSA-N
MW391.45 g/mol
LogP2.70
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide (PubChem CID 7439020) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
PubChem CID7439020
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-14(2)19-18(22)13-20(15-9-11-16(12-10-15)21(23)24)27(25,26)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyQTPVPUTVNUOHDV-CQSZACIVSA-N
XLogP2.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.70
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-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
CID 43902172
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209824
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209831
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132739220
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125085153
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
N-[(2S)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 27235758
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 40537954

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide (CID 7439020) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide is CC[C@@H](C)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide?
The InChIKey is QTPVPUTVNUOHDV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-14(2)19-18(22)13-20(15-9-11-16(12-10-15)21(23)24)27(25,26)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.70, 8 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-[(2R)-butan-2-yl]acetamide is sourced from PubChem (CID 7439020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).