(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

C25H22F2N4O4S2 — CID 118037745

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C25H22F2N4O4S2/c1-15-5-3-4-6-23(15)37(34,35)30-25(33)29-21(11-16-9-17(26)12-18(27)10-16)24(32)31(2)19-7-8-22-20(13-19)28-14-36-22/h3-10,12-14,21H,11H2,1-2H3,(H2,29,30,33)/t21-/m0/s1
InChIKeyUYDQOVWCAHIISR-NRFANRHFSA-N
MW544.61 g/mol
LogP4.15
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 118037745) has the molecular formula C25H22F2N4O4S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID118037745
Molecular FormulaC25H22F2N4O4S2
Molecular Weight544.61 g/mol
Exact Mass544.11
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C25H22F2N4O4S2/c1-15-5-3-4-6-23(15)37(34,35)30-25(33)29-21(11-16-9-17(26)12-18(27)10-16)24(32)31(2)19-7-8-22-20(13-19)28-14-36-22/h3-10,12-14,21H,11H2,1-2H3,(H2,29,30,33)/t21-/m0/s1
InChIKeyUYDQOVWCAHIISR-NRFANRHFSA-N
XLogP4.15
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 118037745) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is UYDQOVWCAHIISR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F2N4O4S2/c1-15-5-3-4-6-23(15)37(34,35)30-25(33)29-21(11-16-9-17(26)12-18(27)10-16)24(32)31(2)19-7-8-22-20(13-19)28-14-36-22/h3-10,12-14,21H,11H2,1-2H3,(H2,29,30,33)/t21-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 544.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 118037745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).