(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

C20H23N3O4S2 — CID 100551756

IUPAC(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O4S2/c1-13(2)22-17-11-10-15(12-18(17)28-20(22)25)21-19(24)14(3)23(29(4,26)27)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyFWOFVCGOMYHFCQ-CQSZACIVSA-N
MW433.56 g/mol
LogP3.44
Rot. Bonds6

About (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100551756) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID100551756
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O4S2/c1-13(2)22-17-11-10-15(12-18(17)28-20(22)25)21-19(24)14(3)23(29(4,26)27)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyFWOFVCGOMYHFCQ-CQSZACIVSA-N
XLogP3.44
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075193
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075075
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534259
(2R)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonylanilino)propanamide
CID 7421558
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 125074201
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534077
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133203707
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100527717
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 125073549
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100545988
(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549791
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560696

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (CID 100551756) is (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)ccc21.
What is the InChIKey of (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is FWOFVCGOMYHFCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-13(2)22-17-11-10-15(12-18(17)28-20(22)25)21-19(24)14(3)23(29(4,26)27)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 433.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100551756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).