N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide

C22H22ClFN2O3S — CID 71543525

IUPACN-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
SMILESCC(C)CN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C22H22ClFN2O3S/c1-16(2)14-26(22-13-18(23)3-8-21(22)24)30(27,28)20-6-4-19(5-7-20)29-15-17-9-11-25-12-10-17/h3-13,16H,14-15H2,1-2H3
InChIKeyAYDNVZPGKZPCMN-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.30
Rot. Bonds8

About N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide

N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide (PubChem CID 71543525) has the molecular formula C22H22ClFN2O3S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
PubChem CID71543525
Molecular FormulaC22H22ClFN2O3S
Molecular Weight448.95 g/mol
Exact Mass448.10
IUPAC NameN-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
SMILESCC(C)CN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C22H22ClFN2O3S/c1-16(2)14-26(22-13-18(23)3-8-21(22)24)30(27,28)20-6-4-19(5-7-20)29-15-17-9-11-25-12-10-17/h3-13,16H,14-15H2,1-2H3
InChIKeyAYDNVZPGKZPCMN-UHFFFAOYSA-N
XLogP5.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 71543569
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[(2R)-2-hydroxy-3-methylbutyl]benzenesulfonamide
CID 139932053
N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70091590
N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70088605
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43892857
4-[(3-fluoro-4-methylphenoxy)methyl]pyridine
CID 23377294
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 1129567
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43897588
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide (CID 71543525) is N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide is CC(C)CN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(OCc2ccncc2)cc1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide?
The InChIKey is AYDNVZPGKZPCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3S/c1-16(2)14-26(22-13-18(23)3-8-21(22)24)30(27,28)20-6-4-19(5-7-20)29-15-17-9-11-25-12-10-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide?
N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide has a molecular weight of 448.95 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 71543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).