3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

C22H27N3O7S2 — CID 17161275

IUPAC3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h6-9,11-12,16,23H,4-5,10,13H2,1-3H3,(H2,24,25,26,33)
InChIKeyCDUTYYSKAPTBAE-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.30
Rot. Bonds9

About 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17161275) has the molecular formula C22H27N3O7S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17161275
Molecular FormulaC22H27N3O7S2
Molecular Weight509.61 g/mol
Exact Mass509.13
IUPAC Name3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h6-9,11-12,16,23H,4-5,10,13H2,1-3H3,(H2,24,25,26,33)
InChIKeyCDUTYYSKAPTBAE-UHFFFAOYSA-N
XLogP2.30
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161277
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98100739
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17161275) is 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CDUTYYSKAPTBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h6-9,11-12,16,23H,4-5,10,13H2,1-3H3,(H2,24,25,26,33).
What are the key properties of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17161275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).