N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide

C17H20ClFN2O3S — CID 155434848

IUPACN-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1ccc(F)c(N)c1Cl)C(OC)c1ccccc1
InChIInChI=1S/C17H20ClFN2O3S/c1-3-11-25(22,23)21(14-10-9-13(19)16(20)15(14)18)17(24-2)12-7-5-4-6-8-12/h4-10,17H,3,11,20H2,1-2H3
InChIKeyMBYZSBLYHFCCLM-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.95
Rot. Bonds7

About N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide

N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide (PubChem CID 155434848) has the molecular formula C17H20ClFN2O3S and a molecular weight of 386.88 g/mol. Its IUPAC name is N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide
PubChem CID155434848
Molecular FormulaC17H20ClFN2O3S
Molecular Weight386.88 g/mol
Exact Mass386.09
IUPAC NameN-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1ccc(F)c(N)c1Cl)C(OC)c1ccccc1
InChIInChI=1S/C17H20ClFN2O3S/c1-3-11-25(22,23)21(14-10-9-13(19)16(20)15(14)18)17(24-2)12-7-5-4-6-8-12/h4-10,17H,3,11,20H2,1-2H3
InChIKeyMBYZSBLYHFCCLM-UHFFFAOYSA-N
XLogP3.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide?
The IUPAC name of N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide (CID 155434848) is N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)N(c1ccc(F)c(N)c1Cl)C(OC)c1ccccc1.
What is the InChIKey of N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide?
The InChIKey is MBYZSBLYHFCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3S/c1-3-11-25(22,23)21(14-10-9-13(19)16(20)15(14)18)17(24-2)12-7-5-4-6-8-12/h4-10,17H,3,11,20H2,1-2H3.
What are the key properties of N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide?
N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide has a molecular weight of 386.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-chloro-4-fluorophenyl)-N-[methoxy(phenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 155434848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).