N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine

C17H20N2O4S2 — CID 119106879

IUPACN-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine
SMILESCc1ccc(Sc2ccc(CNCCS(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4S2/c1-13-3-6-15(7-4-13)24-17-8-5-14(11-16(17)19(20)21)12-18-9-10-25(2,22)23/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyYUBZZWRHYPKLGU-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.19
Rot. Bonds8

About N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine

N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine (PubChem CID 119106879) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine
PubChem CID119106879
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine
SMILESCc1ccc(Sc2ccc(CNCCS(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4S2/c1-13-3-6-15(7-4-13)24-17-8-5-14(11-16(17)19(20)21)12-18-9-10-25(2,22)23/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyYUBZZWRHYPKLGU-UHFFFAOYSA-N
XLogP3.19
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate
CID 1490453
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
CID 61030356
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine (CID 119106879) is N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine is Cc1ccc(Sc2ccc(CNCCS(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine?
The InChIKey is YUBZZWRHYPKLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-13-3-6-15(7-4-13)24-17-8-5-14(11-16(17)19(20)21)12-18-9-10-25(2,22)23/h3-8,11,18H,9-10,12H2,1-2H3.
What are the key properties of N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine?
N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine has a molecular weight of 380.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 119106879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).