2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide

C18H21N3O4S2 — CID 47088042

IUPAC2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H21N3O4S2/c1-13-12-15(20-8-10-26-11-9-20)6-7-16(13)19-27(24,25)18-5-3-4-17(14(18)2)21(22)23/h3-7,12,19H,8-11H2,1-2H3
InChIKeyPLBFTYDPVIORHN-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.57
Rot. Bonds5

About 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide

2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 47088042) 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)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
PubChem CID47088042
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H21N3O4S2/c1-13-12-15(20-8-10-26-11-9-20)6-7-16(13)19-27(24,25)18-5-3-4-17(14(18)2)21(22)23/h3-7,12,19H,8-11H2,1-2H3
InChIKeyPLBFTYDPVIORHN-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)-6-nitrobenzenesulfonamide
CID 49370784
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
CID 26966142
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75456692
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
CID 42157070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (CID 47088042) is 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide is Cc1cc(N2CCSCC2)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is PLBFTYDPVIORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-12-15(20-8-10-26-11-9-20)6-7-16(13)19-27(24,25)18-5-3-4-17(14(18)2)21(22)23/h3-7,12,19H,8-11H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-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)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 47088042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).