N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide

C16H24N4O5S2 — CID 55526803

IUPACN,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N4O5S2/c1-3-18(4-2)27(24,25)19-11-9-17(10-12-19)16(21)13-26-15-7-5-14(6-8-15)20(22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeySHAUCVFBOFZOQU-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.42
Rot. Bonds8

About N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide

N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide (PubChem CID 55526803) has the molecular formula C16H24N4O5S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide
PubChem CID55526803
Molecular FormulaC16H24N4O5S2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC NameN,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N4O5S2/c1-3-18(4-2)27(24,25)19-11-9-17(10-12-19)16(21)13-26-15-7-5-14(6-8-15)20(22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeySHAUCVFBOFZOQU-UHFFFAOYSA-N
XLogP1.42
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.42
H-Bond Donors ≤ 50
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

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348
N,N-dimethyl-4-(2-naphthalen-2-ylsulfanylacetyl)piperazine-1-sulfonamide
CID 33006308
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide (CID 55526803) is N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide?
The InChIKey is SHAUCVFBOFZOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S2/c1-3-18(4-2)27(24,25)19-11-9-17(10-12-19)16(21)13-26-15-7-5-14(6-8-15)20(22)23/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide has a molecular weight of 416.53 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide is sourced from PubChem (CID 55526803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).