N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide

C17H26N4O5S — CID 97251625

IUPACN,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide
SMILESCCC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-4-7-15-17(22)18-10-11-20(15)14-9-8-13(12-16(14)21(23)24)27(25,26)19(5-2)6-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyHNMUXVFRJWRCLY-HNNXBMFYSA-N
MW398.49 g/mol
LogP1.73
Rot. Bonds8

About N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide

N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide (PubChem CID 97251625) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide
PubChem CID97251625
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide
SMILESCCC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-4-7-15-17(22)18-10-11-20(15)14-9-8-13(12-16(14)21(23)24)27(25,26)19(5-2)6-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyHNMUXVFRJWRCLY-HNNXBMFYSA-N
XLogP1.73
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.73
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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Related Compounds

(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one
CID 96528708
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate
CID 17079746
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide (CID 97251625) is N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide is CCC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is HNMUXVFRJWRCLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-4-7-15-17(22)18-10-11-20(15)14-9-8-13(12-16(14)21(23)24)27(25,26)19(5-2)6-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide?
N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 97251625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).