4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide

C14H20F2N4O5S — CID 67126992

IUPAC4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(C(CF)CF)CCO1
InChIInChI=1S/C14H20F2N4O5S/c1-18(14-9-19(4-5-25-14)10(7-15)8-16)12-3-2-11(26(17,23)24)6-13(12)20(21)22/h2-3,6,10,14H,4-5,7-9H2,1H3,(H2,17,23,24)
InChIKeyBIWRBDOVXIQZIG-UHFFFAOYSA-N
MW394.40 g/mol
LogP0.64
Rot. Bonds7

About 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide

4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 67126992) has the molecular formula C14H20F2N4O5S and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
PubChem CID67126992
Molecular FormulaC14H20F2N4O5S
Molecular Weight394.40 g/mol
Exact Mass394.11
IUPAC Name4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(C(CF)CF)CCO1
InChIInChI=1S/C14H20F2N4O5S/c1-18(14-9-19(4-5-25-14)10(7-15)8-16)12-3-2-11(26(17,23)24)6-13(12)20(21)22/h2-3,6,10,14H,4-5,7-9H2,1H3,(H2,17,23,24)
InChIKeyBIWRBDOVXIQZIG-UHFFFAOYSA-N
XLogP0.64
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
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
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
CID 70927041
CID 70927041
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide (CID 67126992) is 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(C(CF)CF)CCO1.
What is the InChIKey of 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is BIWRBDOVXIQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O5S/c1-18(14-9-19(4-5-25-14)10(7-15)8-16)12-3-2-11(26(17,23)24)6-13(12)20(21)22/h2-3,6,10,14H,4-5,7-9H2,1H3,(H2,17,23,24).
What are the key properties of 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 394.40 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).