2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C19H21N3O6S — CID 1107734

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C19H21N3O6S/c23-19(20-13-17-8-5-11-28-17)14-21(15-6-4-7-16(12-15)22(24)25)29(26,27)18-9-2-1-3-10-18/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,20,23)/t17-/m0/s1
InChIKeyDPSXYTNWPKASEJ-KRWDZBQOSA-N
MW419.46 g/mol
LogP2.09
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1107734) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID1107734
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C19H21N3O6S/c23-19(20-13-17-8-5-11-28-17)14-21(15-6-4-7-16(12-15)22(24)25)29(26,27)18-9-2-1-3-10-18/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,20,23)/t17-/m0/s1
InChIKeyDPSXYTNWPKASEJ-KRWDZBQOSA-N
XLogP2.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.09
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'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1134632
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 2896469
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1138641
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1303995
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144112
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 4848561
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143041
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143030

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1107734) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DPSXYTNWPKASEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-19(20-13-17-8-5-11-28-17)14-21(15-6-4-7-16(12-15)22(24)25)29(26,27)18-9-2-1-3-10-18/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,20,23)/t17-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1107734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).