2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide

C20H33N3O5S — CID 2921743

IUPAC2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C20H33N3O5S/c1-14(2)10-22(11-15(3)4)29(26,27)20-9-18(23(24)25)7-8-19(20)21-12-16(5)28-17(6)13-21/h7-9,14-17H,10-13H2,1-6H3
InChIKeyBBSNHTAYEHBSKS-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.51
Rot. Bonds8

About 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide

2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 2921743) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
PubChem CID2921743
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C20H33N3O5S/c1-14(2)10-22(11-15(3)4)29(26,27)20-9-18(23(24)25)7-8-19(20)21-12-16(5)28-17(6)13-21/h7-9,14-17H,10-13H2,1-6H3
InChIKeyBBSNHTAYEHBSKS-UHFFFAOYSA-N
XLogP3.51
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
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-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
N,N-bis(2-methylpropyl)-2-[2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3662972
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
4-[2,4-bis(methylsulfonyl)phenyl]-2,6-dimethylmorpholine
CID 42926998
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide (CID 2921743) is 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC(C)OC(C)C1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is BBSNHTAYEHBSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-14(2)10-22(11-15(3)4)29(26,27)20-9-18(23(24)25)7-8-19(20)21-12-16(5)28-17(6)13-21/h7-9,14-17H,10-13H2,1-6H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide?
2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 427.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2921743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).