N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide

C24H18ClF3N2O5S — CID 141351212

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H18ClF3N2O5S/c1-35-20-9-6-14(13-30-22(31)17-4-2-3-5-18(17)23(30)32)10-21(20)36(33,34)29-12-15-11-16(24(26,27)28)7-8-19(15)25/h2-11,29H,12-13H2,1H3
InChIKeyQBYVLLLCPUUIOU-UHFFFAOYSA-N
MW538.93 g/mol
LogP4.64
Rot. Bonds7

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 141351212) has the molecular formula C24H18ClF3N2O5S and a molecular weight of 538.93 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID141351212
Molecular FormulaC24H18ClF3N2O5S
Molecular Weight538.93 g/mol
Exact Mass538.06
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H18ClF3N2O5S/c1-35-20-9-6-14(13-30-22(31)17-4-2-3-5-18(17)23(30)32)10-21(20)36(33,34)29-12-15-11-16(24(26,27)28)7-8-19(15)25/h2-11,29H,12-13H2,1H3
InChIKeyQBYVLLLCPUUIOU-UHFFFAOYSA-N
XLogP4.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 4982528
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 20923094
5-chloro-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3794261
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296383
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296384
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55353351
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774
5-ethyl-2-methoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 110757861
5-bromo-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3769596
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 35389490
N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]benzenesulfonamide
CID 1298364
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (CID 141351212) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)NCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is QBYVLLLCPUUIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O5S/c1-35-20-9-6-14(13-30-22(31)17-4-2-3-5-18(17)23(30)32)10-21(20)36(33,34)29-12-15-11-16(24(26,27)28)7-8-19(15)25/h2-11,29H,12-13H2,1H3.
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 538.93 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 141351212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).