4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine

C16H16N2O5S2 — CID 4811406

IUPAC4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1
InChIInChI=1S/C16H16N2O5S2/c19-18(20)15-12-14(25(21,22)17-8-10-23-11-9-17)6-7-16(15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeySFCVTUQOPOVBNR-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.77
Rot. Bonds5

About 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine

4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine (PubChem CID 4811406) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
PubChem CID4811406
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1
InChIInChI=1S/C16H16N2O5S2/c19-18(20)15-12-14(25(21,22)17-8-10-23-11-9-17)6-7-16(15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeySFCVTUQOPOVBNR-UHFFFAOYSA-N
XLogP2.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
CID 98384382
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine?
The IUPAC name of 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine (CID 4811406) is 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1.
What is the InChIKey of 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine?
The InChIKey is SFCVTUQOPOVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c19-18(20)15-12-14(25(21,22)17-8-10-23-11-9-17)6-7-16(15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine?
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine has a molecular weight of 380.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine is sourced from PubChem (CID 4811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).