N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide

C31H29ClF2N2O5S — CID 22276252

IUPACN-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClF2N2O5S/c1-35(31(37)26-9-4-6-11-30(26)40-2)18-7-19-41-29-10-5-3-8-22(29)21-36(28-20-24(33)14-17-27(28)34)42(38,39)25-15-12-23(32)13-16-25/h3-6,8-17,20H,7,18-19,21H2,1-2H3
InChIKeyVOPXYLHGQGNYNE-UHFFFAOYSA-N
MW615.10 g/mol
LogP6.56
Rot. Bonds12

About N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide

N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide (PubChem CID 22276252) has the molecular formula C31H29ClF2N2O5S and a molecular weight of 615.10 g/mol. Its IUPAC name is N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
PubChem CID22276252
Molecular FormulaC31H29ClF2N2O5S
Molecular Weight615.10 g/mol
Exact Mass614.15
IUPAC NameN-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClF2N2O5S/c1-35(31(37)26-9-4-6-11-30(26)40-2)18-7-19-41-29-10-5-3-8-22(29)21-36(28-20-24(33)14-17-27(28)34)42(38,39)25-15-12-23(32)13-16-25/h3-6,8-17,20H,7,18-19,21H2,1-2H3
InChIKeyVOPXYLHGQGNYNE-UHFFFAOYSA-N
XLogP6.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 22275678
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
CID 22275392
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
CID 22275342
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
5-fluoro-2-methoxy-N-methyl-N-[3-(2-methylphenoxy)propyl]benzamide
CID 55897554
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
CID 22276214
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
4-chloro-N-(2,5-difluorophenyl)-N-[[2-(3-imidazol-1-ylpropoxy)-6-methoxyphenyl]methyl]benzenesulfonamide;hydrochloride
CID 22275873
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 92678364
4-chloro-N-[[2-(5-fluoropentoxy)phenyl]methyl]-N-phenylbenzenesulfonamide
CID 141028084
N-(3-bromopropyl)-2-methoxy-N-methylbenzamide
CID 106441301
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(2-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 55947799

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide (CID 22276252) is N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide is COc1ccccc1C(=O)N(C)CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide?
The InChIKey is VOPXYLHGQGNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N2O5S/c1-35(31(37)26-9-4-6-11-30(26)40-2)18-7-19-41-29-10-5-3-8-22(29)21-36(28-20-24(33)14-17-27(28)34)42(38,39)25-15-12-23(32)13-16-25/h3-6,8-17,20H,7,18-19,21H2,1-2H3.
What are the key properties of N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide?
N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide has a molecular weight of 615.10 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 22276252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).