N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline

C18H19ClFN3O5S — CID 133431010

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H19ClFN3O5S/c1-21(12-13-2-4-15(19)16(20)10-13)17-5-3-14(23(24)25)11-18(17)29(26,27)22-6-8-28-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBSTAUXJAGMANKF-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.04
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 133431010) has the molecular formula C18H19ClFN3O5S and a molecular weight of 443.88 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID133431010
Molecular FormulaC18H19ClFN3O5S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H19ClFN3O5S/c1-21(12-13-2-4-15(19)16(20)10-13)17-5-3-14(23(24)25)11-18(17)29(26,27)22-6-8-28-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBSTAUXJAGMANKF-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': 'anil_di_alk_A(478)', '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

N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24682232
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 170353120
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 133431010) is N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline is CN(Cc1ccc(Cl)c(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is BSTAUXJAGMANKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O5S/c1-21(12-13-2-4-15(19)16(20)10-13)17-5-3-14(23(24)25)11-18(17)29(26,27)22-6-8-28-9-7-22/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-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-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133431010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).