N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide

C17H20N2O4S2 — CID 18286941

IUPACN,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S2/c1-4-18(5-2)25(22,23)15-10-11-17(16(12-15)19(20)21)24-14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyVETYUSWBUAXXNW-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.08
Rot. Bonds7

About N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide

N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide (PubChem CID 18286941) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
PubChem CID18286941
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S2/c1-4-18(5-2)25(22,23)15-10-11-17(16(12-15)19(20)21)24-14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyVETYUSWBUAXXNW-UHFFFAOYSA-N
XLogP4.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
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
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine
CID 119106879
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116
4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide (CID 18286941) is N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The InChIKey is VETYUSWBUAXXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-4-18(5-2)25(22,23)15-10-11-17(16(12-15)19(20)21)24-14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).