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

C20H24N4O5S — CID 41262654

IUPACN-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H24N4O5S/c25-20(22-12-11-21-17-7-9-18(10-8-17)24(26)27)16-5-4-6-19(15-16)30(28,29)23-13-2-1-3-14-23/h4-10,15,21H,1-3,11-14H2,(H,22,25)
InChIKeyNZFFCLNDFQBNKH-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.61
Rot. Bonds8

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

N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 41262654) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID41262654
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H24N4O5S/c25-20(22-12-11-21-17-7-9-18(10-8-17)24(26)27)16-5-4-6-19(15-16)30(28,29)23-13-2-1-3-14-23/h4-10,15,21H,1-3,11-14H2,(H,22,25)
InChIKeyNZFFCLNDFQBNKH-UHFFFAOYSA-N
XLogP2.61
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.61
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-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2980848
N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55514350
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446007

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 41262654) is N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is NZFFCLNDFQBNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-20(22-12-11-21-17-7-9-18(10-8-17)24(26)27)16-5-4-6-19(15-16)30(28,29)23-13-2-1-3-14-23/h4-10,15,21H,1-3,11-14H2,(H,22,25).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 432.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).