2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

C19H21ClFN3O5S — CID 2091170

IUPAC2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C19H21ClFN3O5S/c1-3-24(4-2)30(27,28)17-10-13(8-9-16(17)20)19(26)23-22-18(25)12-29-15-7-5-6-14(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyZYUOOWAYHHZLJK-UHFFFAOYSA-N
MW457.91 g/mol
LogP2.35
Rot. Bonds8

About 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2091170) has the molecular formula C19H21ClFN3O5S and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID2091170
Molecular FormulaC19H21ClFN3O5S
Molecular Weight457.91 g/mol
Exact Mass457.09
IUPAC Name2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C19H21ClFN3O5S/c1-3-24(4-2)30(27,28)17-10-13(8-9-16(17)20)19(26)23-22-18(25)12-29-15-7-5-6-14(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyZYUOOWAYHHZLJK-UHFFFAOYSA-N
XLogP2.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (CID 2091170) is 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)COc2cccc(F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is ZYUOOWAYHHZLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O5S/c1-3-24(4-2)30(27,28)17-10-13(8-9-16(17)20)19(26)23-22-18(25)12-29-15-7-5-6-14(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 457.91 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2091170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).