N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

C21H23ClFN3O3S2 — CID 16557252

IUPACN-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O3S2/c1-15-18(22)5-3-6-19(15)24-21-26(13-14-30-21)20(27)7-4-12-25(2)31(28,29)17-10-8-16(23)9-11-17/h3,5-6,8-11H,4,7,12-14H2,1-2H3/b24-21-
InChIKeyNVVFIAYWIYEXKX-FLFQWRMESA-N
MW484.02 g/mol
LogP4.45
Rot. Bonds7

About N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 16557252) has the molecular formula C21H23ClFN3O3S2 and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID16557252
Molecular FormulaC21H23ClFN3O3S2
Molecular Weight484.02 g/mol
Exact Mass483.09
IUPAC NameN-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O3S2/c1-15-18(22)5-3-6-19(15)24-21-26(13-14-30-21)20(27)7-4-12-25(2)31(28,29)17-10-8-16(23)9-11-17/h3,5-6,8-11H,4,7,12-14H2,1-2H3/b24-21-
InChIKeyNVVFIAYWIYEXKX-FLFQWRMESA-N
XLogP4.45
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (CID 16557252) is N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is NVVFIAYWIYEXKX-FLFQWRMESA-N. The full InChI is InChI=1S/C21H23ClFN3O3S2/c1-15-18(22)5-3-6-19(15)24-21-26(13-14-30-21)20(27)7-4-12-25(2)31(28,29)17-10-8-16(23)9-11-17/h3,5-6,8-11H,4,7,12-14H2,1-2H3/b24-21-.
What are the key properties of N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 16557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).