3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C21H25N3O6S2 — CID 5175821

IUPAC3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S2/c1-28-17-12-14(13-18(29-2)19(17)30-3)20(25)23-21(31)22-15-6-8-16(9-7-15)32(26,27)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,31)
InChIKeyMTUCMYLILIMYQU-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.62
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 5175821) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID5175821
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S2/c1-28-17-12-14(13-18(29-2)19(17)30-3)20(25)23-21(31)22-15-6-8-16(9-7-15)32(26,27)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,31)
InChIKeyMTUCMYLILIMYQU-UHFFFAOYSA-N
XLogP2.62
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27009589
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17320426
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 5175821) is 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is MTUCMYLILIMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-28-17-12-14(13-18(29-2)19(17)30-3)20(25)23-21(31)22-15-6-8-16(9-7-15)32(26,27)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,22,23,25,31).
What are the key properties of 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5175821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).