4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

C21H26N4O5S — CID 41275493

IUPAC4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)21(26)23-12-11-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyXGNWCIMXFJYKFD-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.92
Rot. Bonds8

About 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 41275493) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID41275493
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)21(26)23-12-11-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyXGNWCIMXFJYKFD-UHFFFAOYSA-N
XLogP2.92
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689
1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
CID 9278923
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 41275493) is 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XGNWCIMXFJYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)21(26)23-12-11-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26).
What are the key properties of 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 446.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41275493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).