4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

C21H24N4O5S — CID 26031798

IUPAC4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O5S/c26-21(22-16-7-8-16)15-6-9-19(20(14-15)25(27)28)24-12-10-17(11-13-24)23-31(29,30)18-4-2-1-3-5-18/h1-6,9,14,16-17,23H,7-8,10-13H2,(H,22,26)
InChIKeyOBVNGHDLSNABGX-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.43
Rot. Bonds7

About 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 26031798) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
PubChem CID26031798
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O5S/c26-21(22-16-7-8-16)15-6-9-19(20(14-15)25(27)28)24-12-10-17(11-13-24)23-31(29,30)18-4-2-1-3-5-18/h1-6,9,14,16-17,23H,7-8,10-13H2,(H,22,26)
InChIKeyOBVNGHDLSNABGX-UHFFFAOYSA-N
XLogP2.43
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

N-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (CID 26031798) is 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is O=C(NC1CC1)c1ccc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is OBVNGHDLSNABGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c26-21(22-16-7-8-16)15-6-9-19(20(14-15)25(27)28)24-12-10-17(11-13-24)23-31(29,30)18-4-2-1-3-5-18/h1-6,9,14,16-17,23H,7-8,10-13H2,(H,22,26).
What are the key properties of 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 444.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 26031798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).