N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

C22H24N4O7S — CID 34426748

IUPACN-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C22H24N4O7S/c1-15(23-21(28)18-6-3-7-19(13-18)26(30)31)22(29)24-9-11-25(12-10-24)34(32,33)20-8-4-5-17(14-20)16(2)27/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFSBCIGHVZHWNKT-HNNXBMFYSA-N
MW488.52 g/mol
LogP1.45
Rot. Bonds7

About N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 34426748) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID34426748
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC NameN-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C22H24N4O7S/c1-15(23-21(28)18-6-3-7-19(13-18)26(30)31)22(29)24-9-11-25(12-10-24)34(32,33)20-8-4-5-17(14-20)16(2)27/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFSBCIGHVZHWNKT-HNNXBMFYSA-N
XLogP1.45
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 55936617
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56533470
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733751

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 34426748) is N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is FSBCIGHVZHWNKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-15(23-21(28)18-6-3-7-19(13-18)26(30)31)22(29)24-9-11-25(12-10-24)34(32,33)20-8-4-5-17(14-20)16(2)27/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 488.52 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 34426748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).