N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

C25H27F2N3O3S — CID 45274679

IUPACN-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F2N3O3S/c1-29-13-15-30(16-14-29)25(19-7-12-23(26)24(27)17-19)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3
InChIKeyBFWGPVWTOGELMZ-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.02
Rot. Bonds8

About N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 45274679) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
PubChem CID45274679
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC NameN-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F2N3O3S/c1-29-13-15-30(16-14-29)25(19-7-12-23(26)24(27)17-19)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3
InChIKeyBFWGPVWTOGELMZ-UHFFFAOYSA-N
XLogP4.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
3,4-difluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857639
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]-4-methoxybenzenesulfonamide
CID 44296678
4-[(E)-4-amino-2-fluorobut-2-enoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide;hydrochloride
CID 117949685
1-Cyclohexyl-4-{2,2,2-trifluoro-1-[4-(4-methoxy-benzenesulfinyl)-phenyl]-ethyl}-piperazine
CID 10299489
4-methoxy-N-{[1-(2-methylbenzyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 16187698
N-{[1-(4-ethylbenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 16189552
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-piperidinyl]methyl]-4-methoxybenzenesulfonamide
CID 24791842
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 24978896
(R)-5-Fluoro-N-(1-(4-isopropoxybenzyl)pyrrolidin-3-yl)-2-methylbenzenesulfonamide
CID 25045015
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 53317566

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (CID 45274679) is N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is BFWGPVWTOGELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-29-13-15-30(16-14-29)25(19-7-12-23(26)24(27)17-19)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3.
What are the key properties of N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 487.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 45274679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).