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

C24H19ClF2N4O4S2 — CID 118038045

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc2scnc2c1
InChIInChI=1S/C24H19ClF2N4O4S2/c1-31(17-6-7-21-19(12-17)28-13-36-21)23(32)20(10-14-8-15(26)11-16(27)9-14)29-24(33)30-37(34,35)22-5-3-2-4-18(22)25/h2-9,11-13,20H,10H2,1H3,(H2,29,30,33)/t20-/m0/s1
InChIKeyFURQBSZQQIQZBW-FQEVSTJZSA-N
MW565.02 g/mol
LogP4.49
Rot. Bonds7

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

(2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (PubChem CID 118038045) has the molecular formula C24H19ClF2N4O4S2 and a molecular weight of 565.02 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
PubChem CID118038045
Molecular FormulaC24H19ClF2N4O4S2
Molecular Weight565.02 g/mol
Exact Mass564.05
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc2scnc2c1
InChIInChI=1S/C24H19ClF2N4O4S2/c1-31(17-6-7-21-19(12-17)28-13-36-21)23(32)20(10-14-8-15(26)11-16(27)9-14)29-24(33)30-37(34,35)22-5-3-2-4-18(22)25/h2-9,11-13,20H,10H2,1H3,(H2,29,30,33)/t20-/m0/s1
InChIKeyFURQBSZQQIQZBW-FQEVSTJZSA-N
XLogP4.49
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.02
LogP ≤ 54.49
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)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (CID 118038045) is (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The InChIKey is FURQBSZQQIQZBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19ClF2N4O4S2/c1-31(17-6-7-21-19(12-17)28-13-36-21)23(32)20(10-14-8-15(26)11-16(27)9-14)29-24(33)30-37(34,35)22-5-3-2-4-18(22)25/h2-9,11-13,20H,10H2,1H3,(H2,29,30,33)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide has a molecular weight of 565.02 g/mol, XLogP of 4.49, 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)-2-[(2-chlorophenyl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 118038045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).