2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide

C21H23N3O5S — CID 1202342

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23N3O5S/c25-21(22-20-12-15-9-10-16(20)11-15)14-23(17-5-4-6-18(13-17)24(26)27)30(28,29)19-7-2-1-3-8-19/h1-8,13,15-16,20H,9-12,14H2,(H,22,25)/t15-,16+,20+/m1/s1
InChIKeyUGUODNHFYXCPLW-GUXCAODWSA-N
MW429.50 g/mol
LogP3.09
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 1202342) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID1202342
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23N3O5S/c25-21(22-20-12-15-9-10-16(20)11-15)14-23(17-5-4-6-18(13-17)24(26)27)30(28,29)19-7-2-1-3-8-19/h1-8,13,15-16,20H,9-12,14H2,(H,22,25)/t15-,16+,20+/m1/s1
InChIKeyUGUODNHFYXCPLW-GUXCAODWSA-N
XLogP3.09
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.09
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)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 2929593
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98167306
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 23229792
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98230633
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 2947243

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 1202342) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is UGUODNHFYXCPLW-GUXCAODWSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-21(22-20-12-15-9-10-16(20)11-15)14-23(17-5-4-6-18(13-17)24(26)27)30(28,29)19-7-2-1-3-8-19/h1-8,13,15-16,20H,9-12,14H2,(H,22,25)/t15-,16+,20+/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 1202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).