N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide

C15H21N5O4S2 — CID 24623898

IUPACN,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O4S2/c1-5-19(6-2)26(23,24)11-7-8-13(12(9-11)20(21)22)25-15-16-14(10(3)4)17-18-15/h7-10H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyIINCLGPTSCITSG-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.02
Rot. Bonds8

About N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide

N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 24623898) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
PubChem CID24623898
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC NameN,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O4S2/c1-5-19(6-2)26(23,24)11-7-8-13(12(9-11)20(21)22)25-15-16-14(10(3)4)17-18-15/h7-10H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyIINCLGPTSCITSG-UHFFFAOYSA-N
XLogP3.02
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.02
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

4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
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
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
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
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (CID 24623898) is N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is IINCLGPTSCITSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c1-5-19(6-2)26(23,24)11-7-8-13(12(9-11)20(21)22)25-15-16-14(10(3)4)17-18-15/h7-10H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 24623898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).