N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide

C25H25ClFN3O5S — CID 20968012

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(F)cc3Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C25H25ClFN3O5S/c1-34-20-5-7-21(8-6-20)36(32,33)29-23-14-17(3-9-24(23)30-10-12-35-13-11-30)25(31)28-16-18-2-4-19(27)15-22(18)26/h2-9,14-15,29H,10-13,16H2,1H3,(H,28,31)
InChIKeyHDUKXQWHHLNNNG-UHFFFAOYSA-N
MW534.01 g/mol
LogP4.06
Rot. Bonds8

About N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide (PubChem CID 20968012) has the molecular formula C25H25ClFN3O5S and a molecular weight of 534.01 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide
PubChem CID20968012
Molecular FormulaC25H25ClFN3O5S
Molecular Weight534.01 g/mol
Exact Mass533.12
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(F)cc3Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C25H25ClFN3O5S/c1-34-20-5-7-21(8-6-20)36(32,33)29-23-14-17(3-9-24(23)30-10-12-35-13-11-30)25(31)28-16-18-2-4-19(27)15-22(18)26/h2-9,14-15,29H,10-13,16H2,1H3,(H,28,31)
InChIKeyHDUKXQWHHLNNNG-UHFFFAOYSA-N
XLogP4.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide (CID 20968012) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide is COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(F)cc3Cl)ccc2N2CCOCC2)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide?
The InChIKey is HDUKXQWHHLNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5S/c1-34-20-5-7-21(8-6-20)36(32,33)29-23-14-17(3-9-24(23)30-10-12-35-13-11-30)25(31)28-16-18-2-4-19(27)15-22(18)26/h2-9,14-15,29H,10-13,16H2,1H3,(H,28,31).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide has a molecular weight of 534.01 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 20968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).