(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C21H24N4O6S2 — CID 100546608

IUPAC(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H24N4O6S2/c1-5-16(24(33(4,30)31)18-12-15(25(28)29)9-7-13(18)3)20(26)22-14-8-10-17-19(11-14)32-21(27)23(17)6-2/h7-12,16H,5-6H2,1-4H3,(H,22,26)/t16-/m1/s1
InChIKeyUBLTWFUWMDHYOQ-MRXNPFEDSA-N
MW492.58 g/mol
LogP3.48
Rot. Bonds8

About (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 100546608) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID100546608
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Name(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H24N4O6S2/c1-5-16(24(33(4,30)31)18-12-15(25(28)29)9-7-13(18)3)20(26)22-14-8-10-17-19(11-14)32-21(27)23(17)6-2/h7-12,16H,5-6H2,1-4H3,(H,22,26)/t16-/m1/s1
InChIKeyUBLTWFUWMDHYOQ-MRXNPFEDSA-N
XLogP3.48
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546628
(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)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100541457
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
(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-methyl-5-nitrobenzenesulfonamide
CID 100542346
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133203721

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 100546608) is (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is UBLTWFUWMDHYOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-5-16(24(33(4,30)31)18-12-15(25(28)29)9-7-13(18)3)20(26)22-14-8-10-17-19(11-14)32-21(27)23(17)6-2/h7-12,16H,5-6H2,1-4H3,(H,22,26)/t16-/m1/s1.
What are the key properties of (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 492.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 100546608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).