N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide

C22H19ClFNO5S — CID 123193467

IUPACN-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2cc(OCc3c(F)cccc3Cl)ccc2C=O)ccc1C
InChIInChI=1S/C22H19ClFNO5S/c1-14-6-9-17(11-22(14)29-2)31(27,28)25-21-10-16(8-7-15(21)12-26)30-13-18-19(23)4-3-5-20(18)24/h3-12,25H,13H2,1-2H3
InChIKeyIQPWACWFDRHVCS-UHFFFAOYSA-N
MW463.91 g/mol
LogP4.99
Rot. Bonds8

About N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide

N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide (PubChem CID 123193467) has the molecular formula C22H19ClFNO5S and a molecular weight of 463.91 g/mol. Its IUPAC name is N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide
PubChem CID123193467
Molecular FormulaC22H19ClFNO5S
Molecular Weight463.91 g/mol
Exact Mass463.07
IUPAC NameN-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2cc(OCc3c(F)cccc3Cl)ccc2C=O)ccc1C
InChIInChI=1S/C22H19ClFNO5S/c1-14-6-9-17(11-22(14)29-2)31(27,28)25-21-10-16(8-7-15(21)12-26)30-13-18-19(23)4-3-5-20(18)24/h3-12,25H,13H2,1-2H3
InChIKeyIQPWACWFDRHVCS-UHFFFAOYSA-N
XLogP4.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methoxy]-2-methoxybenzaldehyde
CID 11289413
7-[(2-chloro-6-fluorophenyl)methoxy]-3-ethyl-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2H-quinoline
CID 123469627
4-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
CID 123436647
N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine
CID 144958350
(2R)-7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 144958651
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123668244
7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 118343214
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68564783
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
3-chloro-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 974272
2-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 63535348

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide (CID 123193467) is N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide is COc1cc(S(=O)(=O)Nc2cc(OCc3c(F)cccc3Cl)ccc2C=O)ccc1C.
What is the InChIKey of N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide?
The InChIKey is IQPWACWFDRHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO5S/c1-14-6-9-17(11-22(14)29-2)31(27,28)25-21-10-16(8-7-15(21)12-26)30-13-18-19(23)4-3-5-20(18)24/h3-12,25H,13H2,1-2H3.
What are the key properties of N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide?
N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide has a molecular weight of 463.91 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 123193467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).