N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide

C24H18F4N4O4S2 — CID 118037718

IUPACN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccc(F)cc1F)c1ccc2scnc2c1
InChIInChI=1S/C24H18F4N4O4S2/c1-32(17-3-4-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-5-2-14(25)10-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34)
InChIKeyIKATVJIKAHMCKD-UHFFFAOYSA-N
MW566.56 g/mol
LogP4.11
Rot. Bonds7

About N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide

N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 118037718) has the molecular formula C24H18F4N4O4S2 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
PubChem CID118037718
Molecular FormulaC24H18F4N4O4S2
Molecular Weight566.56 g/mol
Exact Mass566.07
IUPAC NameN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccc(F)cc1F)c1ccc2scnc2c1
InChIInChI=1S/C24H18F4N4O4S2/c1-32(17-3-4-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-5-2-14(25)10-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34)
InChIKeyIKATVJIKAHMCKD-UHFFFAOYSA-N
XLogP4.11
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 118037718) is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide is CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccc(F)cc1F)c1ccc2scnc2c1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The InChIKey is IKATVJIKAHMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O4S2/c1-32(17-3-4-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-5-2-14(25)10-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34).
What are the key properties of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 566.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 118037718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).