N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide

C20H21ClN4O4S2 — CID 41043726

IUPACN'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1
InChIInChI=1S/C20H21ClN4O4S2/c1-12-10-25(11-13(2)29-12)31(27,28)15-8-6-14(7-9-15)19(26)23-24-20-22-18-16(21)4-3-5-17(18)30-20/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)(H,23,26)/t12-,13-/m0/s1
InChIKeyFGMWUZYGCGMLIB-STQMWFEESA-N
MW481.00 g/mol
LogP3.50
Rot. Bonds5

About N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide

N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide (PubChem CID 41043726) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
PubChem CID41043726
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC NameN'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1
InChIInChI=1S/C20H21ClN4O4S2/c1-12-10-25(11-13(2)29-12)31(27,28)15-8-6-14(7-9-15)19(26)23-24-20-22-18-16(21)4-3-5-17(18)30-20/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)(H,23,26)/t12-,13-/m0/s1
InChIKeyFGMWUZYGCGMLIB-STQMWFEESA-N
XLogP3.50
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16814071
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043752
N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043783
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043733
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 16825080
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043754

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The IUPAC name of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide (CID 41043726) is N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The canonical SMILES for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1.
What is the InChIKey of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
The InChIKey is FGMWUZYGCGMLIB-STQMWFEESA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-12-10-25(11-13(2)29-12)31(27,28)15-8-6-14(7-9-15)19(26)23-24-20-22-18-16(21)4-3-5-17(18)30-20/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)(H,23,26)/t12-,13-/m0/s1.
What are the key properties of N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide?
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide has a molecular weight of 481.00 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 41043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).