2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H15ClF2N2O4S2 — CID 118121088

IUPAC2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(F)c(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H15ClF2N2O4S2/c1-26-12-4-3-11(16(7-12)27-2)10-23(18-22-5-6-28-18)29(24,25)17-9-15(21)14(20)8-13(17)19/h3-9H,10H2,1-2H3
InChIKeyBNBDWTWSPHRNKJ-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.49
Rot. Bonds7

About 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118121088) has the molecular formula C18H15ClF2N2O4S2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118121088
Molecular FormulaC18H15ClF2N2O4S2
Molecular Weight460.91 g/mol
Exact Mass460.01
IUPAC Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(F)c(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H15ClF2N2O4S2/c1-26-12-4-3-11(16(7-12)27-2)10-23(18-22-5-6-28-18)29(24,25)17-9-15(21)14(20)8-13(17)19/h3-9H,10H2,1-2H3
InChIKeyBNBDWTWSPHRNKJ-UHFFFAOYSA-N
XLogP4.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118121088) is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(F)c(F)cc2Cl)c(OC)c1.
What is the InChIKey of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BNBDWTWSPHRNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4S2/c1-26-12-4-3-11(16(7-12)27-2)10-23(18-22-5-6-28-18)29(24,25)17-9-15(21)14(20)8-13(17)19/h3-9H,10H2,1-2H3.
What are the key properties of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 460.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118121088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).