4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide

C12H18N4O7S2 — CID 67126438

IUPAC4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(S(C)(=O)=O)CCO1
InChIInChI=1S/C12H18N4O7S2/c1-14(12-8-15(5-6-23-12)24(2,19)20)10-4-3-9(25(13,21)22)7-11(10)16(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H2,13,21,22)
InChIKeyPCXGRMXSGIXIIE-UHFFFAOYSA-N
MW394.43 g/mol
LogP-0.70
Rot. Bonds5

About 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide

4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 67126438) has the molecular formula C12H18N4O7S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
PubChem CID67126438
Molecular FormulaC12H18N4O7S2
Molecular Weight394.43 g/mol
Exact Mass394.06
IUPAC Name4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(S(C)(=O)=O)CCO1
InChIInChI=1S/C12H18N4O7S2/c1-14(12-8-15(5-6-23-12)24(2,19)20)10-4-3-9(25(13,21)22)7-11(10)16(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H2,13,21,22)
InChIKeyPCXGRMXSGIXIIE-UHFFFAOYSA-N
XLogP-0.70
TPSA153.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 67126992
4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 87279466
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346
CID 70927041
CID 70927041

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide (CID 67126438) is 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(S(C)(=O)=O)CCO1.
What is the InChIKey of 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is PCXGRMXSGIXIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7S2/c1-14(12-8-15(5-6-23-12)24(2,19)20)10-4-3-9(25(13,21)22)7-11(10)16(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H2,13,21,22).
What are the key properties of 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide?
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 394.43 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).