2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide

C18H21N3O4S2 — CID 49370784

IUPAC2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
SMILESCc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S2/c1-13-4-3-5-17(21(22)23)18(13)27(24,25)19-16-7-6-15(12-14(16)2)20-8-10-26-11-9-20/h3-7,12,19H,8-11H2,1-2H3
InChIKeyLHMOXTGNYHMBTC-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.57
Rot. Bonds5

About 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide

2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide (PubChem CID 49370784) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
PubChem CID49370784
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
SMILESCc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S2/c1-13-4-3-5-17(21(22)23)18(13)27(24,25)19-16-7-6-15(12-14(16)2)20-8-10-26-11-9-20/h3-7,12,19H,8-11H2,1-2H3
InChIKeyLHMOXTGNYHMBTC-UHFFFAOYSA-N
XLogP3.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
CID 47088042
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
CID 26966142
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N,N,4-trimethyl-3-[(2-methyl-6-nitrophenyl)sulfonylamino]benzamide
CID 60534815
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60534295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide (CID 49370784) is 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide is Cc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide?
The InChIKey is LHMOXTGNYHMBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-4-3-5-17(21(22)23)18(13)27(24,25)19-16-7-6-15(12-14(16)2)20-8-10-26-11-9-20/h3-7,12,19H,8-11H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide?
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide is sourced from PubChem (CID 49370784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).