N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide

C27H29N3O5S — CID 22026028

IUPACN-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESO=C(c1ccccc1)C1CCN(CCCN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H29N3O5S/c31-27(22-10-3-1-4-11-22)23-16-20-28(21-17-23)18-9-19-29(24-12-5-2-6-13-24)36(34,35)26-15-8-7-14-25(26)30(32)33/h1-8,10-15,23H,9,16-21H2
InChIKeyGHDQGKWCPXIJRY-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.78
Rot. Bonds10

About N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide

N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide (PubChem CID 22026028) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
PubChem CID22026028
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESO=C(c1ccccc1)C1CCN(CCCN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H29N3O5S/c31-27(22-10-3-1-4-11-22)23-16-20-28(21-17-23)18-9-19-29(24-12-5-2-6-13-24)36(34,35)26-15-8-7-14-25(26)30(32)33/h1-8,10-15,23H,9,16-21H2
InChIKeyGHDQGKWCPXIJRY-UHFFFAOYSA-N
XLogP4.78
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
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-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
N-[4-[2-(4-benzoylpiperidin-1-yl)ethyl-pyridin-3-ylsulfamoyl]phenyl]acetamide
CID 139760436
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
CID 167068643

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide (CID 22026028) is N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide is O=C(c1ccccc1)C1CCN(CCCN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide?
The InChIKey is GHDQGKWCPXIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c31-27(22-10-3-1-4-11-22)23-16-20-28(21-17-23)18-9-19-29(24-12-5-2-6-13-24)36(34,35)26-15-8-7-14-25(26)30(32)33/h1-8,10-15,23H,9,16-21H2.
What are the key properties of N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide?
N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 22026028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).