(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C22H27N3O4S2 — CID 100543527

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S2/c1-6-18(25(31(5,28)29)17-10-8-14(3)15(4)12-17)21(26)23-16-9-11-19-20(13-16)30-22(27)24(19)7-2/h8-13,18H,6-7H2,1-5H3,(H,23,26)/t18-/m1/s1
InChIKeyDFRVJCJDAPSDIL-GOSISDBHSA-N
MW461.61 g/mol
LogP3.88
Rot. Bonds7

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100543527) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100543527
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S2/c1-6-18(25(31(5,28)29)17-10-8-14(3)15(4)12-17)21(26)23-16-9-11-19-20(13-16)30-22(27)24(19)7-2/h8-13,18H,6-7H2,1-5H3,(H,23,26)/t18-/m1/s1
InChIKeyDFRVJCJDAPSDIL-GOSISDBHSA-N
XLogP3.88
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546608
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133203721
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546628
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100541457
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100543527) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is DFRVJCJDAPSDIL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-6-18(25(31(5,28)29)17-10-8-14(3)15(4)12-17)21(26)23-16-9-11-19-20(13-16)30-22(27)24(19)7-2/h8-13,18H,6-7H2,1-5H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 461.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100543527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).