N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

C18H19ClFN3O5S — CID 4820103

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClFN3O5S/c1-21(12-14-15(19)3-2-4-16(14)20)17-6-5-13(11-18(17)23(24)25)29(26,27)22-7-9-28-10-8-22/h2-6,11H,7-10,12H2,1H3
InChIKeyWVKAKJBPCSXWOC-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.04
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 4820103) has the molecular formula C18H19ClFN3O5S and a molecular weight of 443.88 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID4820103
Molecular FormulaC18H19ClFN3O5S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClFN3O5S/c1-21(12-14-15(19)3-2-4-16(14)20)17-6-5-13(11-18(17)23(24)25)29(26,27)22-7-9-28-10-8-22/h2-6,11H,7-10,12H2,1H3
InChIKeyWVKAKJBPCSXWOC-UHFFFAOYSA-N
XLogP3.04
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 4820103) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is WVKAKJBPCSXWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O5S/c1-21(12-14-15(19)3-2-4-16(14)20)17-6-5-13(11-18(17)23(24)25)29(26,27)22-7-9-28-10-8-22/h2-6,11H,7-10,12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 443.88 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 4820103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).