4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C17H17ClFN3O5S — CID 3971175

IUPAC4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2cccc(F)c2)c1
InChIInChI=1S/C17H17ClFN3O5S/c1-22(2)28(25,26)13-6-7-15(18)14(9-13)17(24)21-20-16(23)10-27-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyMXZBDBCRKGWISV-UHFFFAOYSA-N
MW429.86 g/mol
LogP1.57
Rot. Bonds6

About 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3971175) has the molecular formula C17H17ClFN3O5S and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID3971175
Molecular FormulaC17H17ClFN3O5S
Molecular Weight429.86 g/mol
Exact Mass429.06
IUPAC Name4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2cccc(F)c2)c1
InChIInChI=1S/C17H17ClFN3O5S/c1-22(2)28(25,26)13-6-7-15(18)14(9-13)17(24)21-20-16(23)10-27-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyMXZBDBCRKGWISV-UHFFFAOYSA-N
XLogP1.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 51.57
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 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 3971175) is 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2cccc(F)c2)c1.
What is the InChIKey of 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MXZBDBCRKGWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O5S/c1-22(2)28(25,26)13-6-7-15(18)14(9-13)17(24)21-20-16(23)10-27-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 429.86 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3971175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).