4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

C23H30N4O5S — CID 24567105

IUPAC4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CCC2CCN(C(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-17-2-4-18(5-3-17)6-7-19-11-14-26(15-12-19)23(28)10-13-25-21-9-8-20(33(24,31)32)16-22(21)27(29)30/h2-5,8-9,16,19,25H,6-7,10-15H2,1H3,(H2,24,31,32)
InChIKeyVCORTRKMMRUUSH-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.22
Rot. Bonds9

About 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 24567105) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
PubChem CID24567105
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CCC2CCN(C(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-17-2-4-18(5-3-17)6-7-19-11-14-26(15-12-19)23(28)10-13-25-21-9-8-20(33(24,31)32)16-22(21)27(29)30/h2-5,8-9,16,19,25H,6-7,10-15H2,1H3,(H2,24,31,32)
InChIKeyVCORTRKMMRUUSH-UHFFFAOYSA-N
XLogP3.22
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.22
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

4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056
4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 120805841
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 119469474
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578839
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
2-(4-aminophenyl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698261

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (CID 24567105) is 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is Cc1ccc(CCC2CCN(C(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is VCORTRKMMRUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-17-2-4-18(5-3-17)6-7-19-11-14-26(15-12-19)23(28)10-13-25-21-9-8-20(33(24,31)32)16-22(21)27(29)30/h2-5,8-9,16,19,25H,6-7,10-15H2,1H3,(H2,24,31,32).
What are the key properties of 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 474.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24567105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).