N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide

C24H26F2N2O4S — CID 58941342

IUPACN-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN)c2ccc(C)cc2Cc2cc(F)ccc2F)cc1OC
InChIInChI=1S/C24H26F2N2O4S/c1-16-4-8-22(18(12-16)13-17-14-19(25)5-7-21(17)26)28(11-10-27)33(29,30)20-6-9-23(31-2)24(15-20)32-3/h4-9,12,14-15H,10-11,13,27H2,1-3H3
InChIKeyNBGLTHXTBOTJPW-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.04
Rot. Bonds9

About N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide

N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 58941342) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID58941342
Molecular FormulaC24H26F2N2O4S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC NameN-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN)c2ccc(C)cc2Cc2cc(F)ccc2F)cc1OC
InChIInChI=1S/C24H26F2N2O4S/c1-16-4-8-22(18(12-16)13-17-14-19(25)5-7-21(17)26)28(11-10-27)33(29,30)20-6-9-23(31-2)24(15-20)32-3/h4-9,12,14-15H,10-11,13,27H2,1-3H3
InChIKeyNBGLTHXTBOTJPW-UHFFFAOYSA-N
XLogP4.04
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
CID 58941366
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-(2,4-dimethylphenyl)-N-ethyl-3-fluoro-4-methoxybenzenesulfonamide
CID 94622875
N-ethyl-N-(4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17442526
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68572431
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 143193953
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270
ethyl 2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]acetate
CID 68566353

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide (CID 58941342) is N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCN)c2ccc(C)cc2Cc2cc(F)ccc2F)cc1OC.
What is the InChIKey of N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is NBGLTHXTBOTJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c1-16-4-8-22(18(12-16)13-17-14-19(25)5-7-21(17)26)28(11-10-27)33(29,30)20-6-9-23(31-2)24(15-20)32-3/h4-9,12,14-15H,10-11,13,27H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 476.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58941342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).