N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C22H28N4O5S2 — CID 24545988

IUPACN,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(SC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S2/c1-4-25(5-2)33(30,31)19-10-11-20(21(16-19)26(28)29)23-12-14-24(15-13-23)22(27)17-6-8-18(32-3)9-7-17/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyUMMHVCFRVIIIKU-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.31
Rot. Bonds8

About N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 24545988) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID24545988
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC NameN,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(SC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S2/c1-4-25(5-2)33(30,31)19-10-11-20(21(16-19)26(28)29)23-12-14-24(15-13-23)22(27)17-6-8-18(32-3)9-7-17/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyUMMHVCFRVIIIKU-UHFFFAOYSA-N
XLogP3.31
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.31
H-Bond Donors ≤ 50
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,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546014
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 36709619
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 24545988) is N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(SC)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is UMMHVCFRVIIIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-4-25(5-2)33(30,31)19-10-11-20(21(16-19)26(28)29)23-12-14-24(15-13-23)22(27)17-6-8-18(32-3)9-7-17/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 492.62 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24545988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).