4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide

C20H23N3O4S2 — CID 171822702

IUPAC4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCSCC3C(N)=O)c2)c1
InChIInChI=1S/C20H23N3O4S2/c1-13-6-7-14(2)18(10-13)29(26,27)22-16-5-3-4-15(11-16)20(25)23-8-9-28-12-17(23)19(21)24/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H2,21,24)
InChIKeyXKYHSLYQEGFZHM-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.15
Rot. Bonds5

About 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide

4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide (PubChem CID 171822702) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
PubChem CID171822702
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCSCC3C(N)=O)c2)c1
InChIInChI=1S/C20H23N3O4S2/c1-13-6-7-14(2)18(10-13)29(26,27)22-16-5-3-4-15(11-16)20(25)23-8-9-28-12-17(23)19(21)24/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H2,21,24)
InChIKeyXKYHSLYQEGFZHM-UHFFFAOYSA-N
XLogP2.15
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
CID 175925267
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
N-(2-amino-2-methylpropyl)-3-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 119629709
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503479
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
(3S)-1-[3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 9166013
2-methyl-N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 2236821
3-[(2,5-dimethylphenyl)sulfonylamino]-N-piperidin-3-ylbenzamide
CID 119428239

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide?
The IUPAC name of 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide (CID 171822702) is 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide?
The canonical SMILES for 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCSCC3C(N)=O)c2)c1.
What is the InChIKey of 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide?
The InChIKey is XKYHSLYQEGFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-13-6-7-14(2)18(10-13)29(26,27)22-16-5-3-4-15(11-16)20(25)23-8-9-28-12-17(23)19(21)24/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H2,21,24).
What are the key properties of 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide?
4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 171822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).