2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide

C21H27N3O5S — CID 60530226

IUPAC2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15-4-6-18(7-5-15)20(23-8-10-29-11-9-23)14-22-30(27,28)21-13-19(24(25)26)12-16(2)17(21)3/h4-7,12-13,20,22H,8-11,14H2,1-3H3
InChIKeyZHAXXRZCSLXTJH-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.87
Rot. Bonds7

About 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide

2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide (PubChem CID 60530226) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide
PubChem CID60530226
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15-4-6-18(7-5-15)20(23-8-10-29-11-9-23)14-22-30(27,28)21-13-19(24(25)26)12-16(2)17(21)3/h4-7,12-13,20,22H,8-11,14H2,1-3H3
InChIKeyZHAXXRZCSLXTJH-UHFFFAOYSA-N
XLogP2.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 44903236
2-methoxy-4,5-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 22694281
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 9125340
4-N-cyclopropyl-1-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzene-1,4-disulfonamide
CID 55873638
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16831463
5-fluoro-2-methoxy-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30835930
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
CID 18564971
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]propane-1-sulfonamide
CID 112503641
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
6-methyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]quinoline-8-sulfonamide
CID 51966441
2,5-dimethyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzenesulfonamide
CID 112506407

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide (CID 60530226) is 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)N2CCOCC2)cc1.
What is the InChIKey of 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide?
The InChIKey is ZHAXXRZCSLXTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-4-6-18(7-5-15)20(23-8-10-29-11-9-23)14-22-30(27,28)21-13-19(24(25)26)12-16(2)17(21)3/h4-7,12-13,20,22H,8-11,14H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide?
2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 60530226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).