N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide

C26H25F4N3O5S — CID 162659023

IUPACN-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H25F4N3O5S/c1-37-22-8-5-20(25(34)32-10-12-38-13-11-32)14-23(22)39(35,36)33(16-18-2-6-21(27)7-3-18)17-19-4-9-24(31-15-19)26(28,29)30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeySUHRXQSVQYMYSM-UHFFFAOYSA-N
MW567.56 g/mol
LogP4.11
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide

N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 162659023) has the molecular formula C26H25F4N3O5S and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID162659023
Molecular FormulaC26H25F4N3O5S
Molecular Weight567.56 g/mol
Exact Mass567.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H25F4N3O5S/c1-37-22-8-5-20(25(34)32-10-12-38-13-11-32)14-23(22)39(35,36)33(16-18-2-6-21(27)7-3-18)17-19-4-9-24(31-15-19)26(28,29)30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeySUHRXQSVQYMYSM-UHFFFAOYSA-N
XLogP4.11
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide (CID 162659023) is N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide is COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is SUHRXQSVQYMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O5S/c1-37-22-8-5-20(25(34)32-10-12-38-13-11-32)14-23(22)39(35,36)33(16-18-2-6-21(27)7-3-18)17-19-4-9-24(31-15-19)26(28,29)30/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide?
N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 567.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 162659023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).