N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide

C21H25FN4O5S — CID 87484786

IUPACN-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O5S/c1-24(32(30,31)20-5-3-2-4-19(20)26(28)29)17-10-12-25(13-11-17)21(27)18(23)14-15-6-8-16(22)9-7-15/h2-9,17-18H,10-14,23H2,1H3/t18-/m0/s1
InChIKeyPSKDSNTZKFYVLU-SFHVURJKSA-N
MW464.52 g/mol
LogP1.92
Rot. Bonds7

About N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide

N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 87484786) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID87484786
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC NameN-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O5S/c1-24(32(30,31)20-5-3-2-4-19(20)26(28)29)17-10-12-25(13-11-17)21(27)18(23)14-15-6-8-16(22)9-7-15/h2-9,17-18H,10-14,23H2,1H3/t18-/m0/s1
InChIKeyPSKDSNTZKFYVLU-SFHVURJKSA-N
XLogP1.92
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide (CID 87484786) is N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide is CN(C1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is PSKDSNTZKFYVLU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-24(32(30,31)20-5-3-2-4-19(20)26(28)29)17-10-12-25(13-11-17)21(27)18(23)14-15-6-8-16(22)9-7-15/h2-9,17-18H,10-14,23H2,1H3/t18-/m0/s1.
What are the key properties of N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide?
N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 464.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 87484786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).