(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid

C21H22ClN3O4S2 — CID 54426291

IUPAC(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid
SMILESCC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)O)C1
InChIInChI=1S/C21H22ClN3O4S2/c1-21(2)10-12-7-13(22)8-17(19(12)23-11-21)31(28,29)25-15(20(26)27)9-18-24-14-5-3-4-6-16(14)30-18/h3-8,15,23,25H,9-11H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyWEHNMGLPQZYGAQ-HNNXBMFYSA-N
MW480.01 g/mol
LogP3.92
Rot. Bonds6

About (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid

(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid (PubChem CID 54426291) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid
PubChem CID54426291
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid
SMILESCC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)O)C1
InChIInChI=1S/C21H22ClN3O4S2/c1-21(2)10-12-7-13(22)8-17(19(12)23-11-21)31(28,29)25-15(20(26)27)9-18-24-14-5-3-4-6-16(14)30-18/h3-8,15,23,25H,9-11H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyWEHNMGLPQZYGAQ-HNNXBMFYSA-N
XLogP3.92
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 139791302
2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70086280
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 54128553
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791259
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791237
methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
CID 70084549
8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
CID 70086690
2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
CID 54396865
2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine
CID 10674456
3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
CID 70085026
N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791307
N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 139791279

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid (CID 54426291) is (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid is CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)O)C1.
What is the InChIKey of (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid?
The InChIKey is WEHNMGLPQZYGAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-21(2)10-12-7-13(22)8-17(19(12)23-11-21)31(28,29)25-15(20(26)27)9-18-24-14-5-3-4-6-16(14)30-18/h3-8,15,23,25H,9-11H2,1-2H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid?
(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid has a molecular weight of 480.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 54426291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).