4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine

C15H17N5O5S2 — CID 24653612

IUPAC4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
SMILESC=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5S2/c1-2-5-18-11-16-17-15(18)26-14-4-3-12(10-13(14)20(21)22)27(23,24)19-6-8-25-9-7-19/h2-4,10-11H,1,5-9H2
InChIKeyZBNIYBJUZUNIER-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.54
Rot. Bonds7

About 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine

4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine (PubChem CID 24653612) has the molecular formula C15H17N5O5S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
PubChem CID24653612
Molecular FormulaC15H17N5O5S2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Name4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
SMILESC=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5S2/c1-2-5-18-11-16-17-15(18)26-14-4-3-12(10-13(14)20(21)22)27(23,24)19-6-8-25-9-7-19/h2-4,10-11H,1,5-9H2
InChIKeyZBNIYBJUZUNIER-UHFFFAOYSA-N
XLogP1.54
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
CID 24653626
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
(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
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine (CID 24653612) is 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine is C=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine?
The InChIKey is ZBNIYBJUZUNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S2/c1-2-5-18-11-16-17-15(18)26-14-4-3-12(10-13(14)20(21)22)27(23,24)19-6-8-25-9-7-19/h2-4,10-11H,1,5-9H2.
What are the key properties of 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine?
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine has a molecular weight of 411.47 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 24653612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).