4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C17H23N5O4S2 — CID 24607447

IUPAC4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C3CCCC3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O4S2/c1-3-21(4-2)28(25,26)13-9-10-15(14(11-13)22(23)24)27-17-18-16(19-20-17)12-7-5-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyOLHXFGYSHCADAT-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.55
Rot. Bonds8

About 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 24607447) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID24607447
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C3CCCC3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O4S2/c1-3-21(4-2)28(25,26)13-9-10-15(14(11-13)22(23)24)27-17-18-16(19-20-17)12-7-5-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyOLHXFGYSHCADAT-UHFFFAOYSA-N
XLogP3.55
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.55
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,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
CID 24631960
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
CID 133464096
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 24607447) is 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C3CCCC3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is OLHXFGYSHCADAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-3-21(4-2)28(25,26)13-9-10-15(14(11-13)22(23)24)27-17-18-16(19-20-17)12-7-5-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24607447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).