(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C21H25FN4O5S — CID 97088401

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O5S/c1-15(17-6-8-18(22)9-7-17)23-21(27)16(2)24-10-12-25(13-11-24)32(30,31)20-5-3-4-19(14-20)26(28)29/h3-9,14-16H,10-13H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
InChIKeyRQPCBNTZXXTAFH-HOTGVXAUSA-N
MW464.52 g/mol
LogP2.31
Rot. Bonds7

About (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 97088401) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID97088401
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O5S/c1-15(17-6-8-18(22)9-7-17)23-21(27)16(2)24-10-12-25(13-11-24)32(30,31)20-5-3-4-19(14-20)26(28)29/h3-9,14-16H,10-13H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
InChIKeyRQPCBNTZXXTAFH-HOTGVXAUSA-N
XLogP2.31
TPSA112.86 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 ≤ 52.31
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'}

Analyze (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 97088401) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is RQPCBNTZXXTAFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-15(17-6-8-18(22)9-7-17)23-21(27)16(2)24-10-12-25(13-11-24)32(30,31)20-5-3-4-19(14-20)26(28)29/h3-9,14-16H,10-13H2,1-2H3,(H,23,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 464.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 97088401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).