N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide

C23H21FN4O5S — CID 176885204

IUPACN-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)c1
InChIInChI=1S/C23H21FN4O5S/c1-3-22(29)26-14-15-8-9-25-20(10-15)16-11-17(13-18(12-16)33-2)23(30)27-28-34(31,32)21-7-5-4-6-19(21)24/h3-13,28H,1,14H2,2H3,(H,26,29)(H,27,30)
InChIKeyPWTFTZVJKIFQGX-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.32
Rot. Bonds9

About N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide

N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide (PubChem CID 176885204) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
PubChem CID176885204
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC NameN-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)c1
InChIInChI=1S/C23H21FN4O5S/c1-3-22(29)26-14-15-8-9-25-20(10-15)16-11-17(13-18(12-16)33-2)23(30)27-28-34(31,32)21-7-5-4-6-19(21)24/h3-13,28H,1,14H2,2H3,(H,26,29)(H,27,30)
InChIKeyPWTFTZVJKIFQGX-UHFFFAOYSA-N
XLogP2.32
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide (CID 176885204) is N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)c1.
What is the InChIKey of N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The InChIKey is PWTFTZVJKIFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-3-22(29)26-14-15-8-9-25-20(10-15)16-11-17(13-18(12-16)33-2)23(30)27-28-34(31,32)21-7-5-4-6-19(21)24/h3-13,28H,1,14H2,2H3,(H,26,29)(H,27,30).
What are the key properties of N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide has a molecular weight of 484.51 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 176885204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).