4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide

C25H29N3O4S2 — CID 2423053

IUPAC4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H29N3O4S2/c1-17-9-10-18(15-21(17)34(30,31)28-11-13-32-14-12-28)24(29)26-23(33)16-22-25(2,3)19-7-5-6-8-20(19)27(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29,33)/b22-16-
InChIKeyMUHDZLKDKKQTSL-JWGURIENSA-N
MW499.66 g/mol
LogP3.38
Rot. Bonds4

About 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide

4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide (PubChem CID 2423053) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
PubChem CID2423053
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H29N3O4S2/c1-17-9-10-18(15-21(17)34(30,31)28-11-13-32-14-12-28)24(29)26-23(33)16-22-25(2,3)19-7-5-6-8-20(19)27(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29,33)/b22-16-
InChIKeyMUHDZLKDKKQTSL-JWGURIENSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-5-morpholin-4-ylsulfonylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 5067405
N-(2-hydroxyphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 23904636
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2642129
N-(2-fluorophenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2710293
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
4-methyl-3-morpholin-4-ylsulfonyl-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 55495347
N-(2,2-diphenylethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26795823
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119503940
4-methyl-3-morpholin-4-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2337108
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134
N-(4-tert-butylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8779876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The IUPAC name of 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide (CID 2423053) is 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide.
What is the SMILES notation for 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The canonical SMILES for 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide is Cc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The InChIKey is MUHDZLKDKKQTSL-JWGURIENSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-17-9-10-18(15-21(17)34(30,31)28-11-13-32-14-12-28)24(29)26-23(33)16-22-25(2,3)19-7-5-6-8-20(19)27(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29,33)/b22-16-.
What are the key properties of 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-morpholin-4-ylsulfonyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide is sourced from PubChem (CID 2423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).