3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide

C17H16Cl2FNO3S — CID 146601207

IUPAC3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(F)cc2)CC1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H16Cl2FNO3S/c18-12-7-14(19)16(22)15(8-12)25(23,24)21-10-17(5-6-17)9-11-1-3-13(20)4-2-11/h1-4,7-8,21-22H,5-6,9-10H2
InChIKeyIRXYUXYCWCVLRD-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.14
Rot. Bonds6

About 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide (PubChem CID 146601207) has the molecular formula C17H16Cl2FNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
PubChem CID146601207
Molecular FormulaC17H16Cl2FNO3S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC Name3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(F)cc2)CC1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H16Cl2FNO3S/c18-12-7-14(19)16(22)15(8-12)25(23,24)21-10-17(5-6-17)9-11-1-3-13(20)4-2-11/h1-4,7-8,21-22H,5-6,9-10H2
InChIKeyIRXYUXYCWCVLRD-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide (CID 146601207) is 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(NCC1(Cc2ccc(F)cc2)CC1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is IRXYUXYCWCVLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO3S/c18-12-7-14(19)16(22)15(8-12)25(23,24)21-10-17(5-6-17)9-11-1-3-13(20)4-2-11/h1-4,7-8,21-22H,5-6,9-10H2.
What are the key properties of 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 404.29 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146601207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).