[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine

C15H11ClFN3O4S — CID 25119814

IUPAC[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine
SMILESNCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(F)ccc12
InChIInChI=1S/C15H11ClFN3O4S/c16-13-4-2-11(6-15(13)20(21)22)25(23,24)19-8-9(7-18)12-3-1-10(17)5-14(12)19/h1-6,8H,7,18H2
InChIKeyJNHNDYMGMJDFHH-UHFFFAOYSA-N
MW383.79 g/mol
LogP3.04
Rot. Bonds4

About [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine

[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine (PubChem CID 25119814) has the molecular formula C15H11ClFN3O4S and a molecular weight of 383.79 g/mol. Its IUPAC name is [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine
PubChem CID25119814
Molecular FormulaC15H11ClFN3O4S
Molecular Weight383.79 g/mol
Exact Mass383.01
IUPAC Name[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine
SMILESNCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(F)ccc12
InChIInChI=1S/C15H11ClFN3O4S/c16-13-4-2-11(6-15(13)20(21)22)25(23,24)19-8-9(7-18)12-3-1-10(17)5-14(12)19/h1-6,8H,7,18H2
InChIKeyJNHNDYMGMJDFHH-UHFFFAOYSA-N
XLogP3.04
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine?
The IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine (CID 25119814) is [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine?
The canonical SMILES for [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine is NCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(F)ccc12.
What is the InChIKey of [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine?
The InChIKey is JNHNDYMGMJDFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O4S/c16-13-4-2-11(6-15(13)20(21)22)25(23,24)19-8-9(7-18)12-3-1-10(17)5-14(12)19/h1-6,8H,7,18H2.
What are the key properties of [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine?
[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine has a molecular weight of 383.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine is sourced from PubChem (CID 25119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).