methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate

C21H23F3N4O5S — CID 150043236

IUPACmethyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C21H23F3N4O5S/c1-33-20(30)13-4-3-8-28(9-7-13)18-17(10-14(12-26-18)21(22,23)24)19(29)27-15-5-2-6-16(11-15)34(25,31)32/h2,5-6,10-13H,3-4,7-9H2,1H3,(H,27,29)(H2,25,31,32)
InChIKeyDJSPRMVVJFWIBM-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.78
Rot. Bonds5

About methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate

methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate (PubChem CID 150043236) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate
PubChem CID150043236
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Namemethyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C21H23F3N4O5S/c1-33-20(30)13-4-3-8-28(9-7-13)18-17(10-14(12-26-18)21(22,23)24)19(29)27-15-5-2-6-16(11-15)34(25,31)32/h2,5-6,10-13H,3-4,7-9H2,1H3,(H,27,29)(H2,25,31,32)
InChIKeyDJSPRMVVJFWIBM-UHFFFAOYSA-N
XLogP2.78
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151302120
N-(3-sulfamoylphenyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
CID 150456056
2-(azepan-1-yl)-N-(5-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525911
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525749
2-(3-cyanopyrrolidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525806
2-[(3R)-3-cyanopyrrolidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525803
2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525717
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
2-(azepan-1-yl)-6-chloro-4-methyl-N-(3-sulfamoylphenyl)pyridine-3-carboxamide
CID 150900428
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate?
The IUPAC name of methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate (CID 150043236) is methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate is COC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1.
What is the InChIKey of methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate?
The InChIKey is DJSPRMVVJFWIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-33-20(30)13-4-3-8-28(9-7-13)18-17(10-14(12-26-18)21(22,23)24)19(29)27-15-5-2-6-16(11-15)34(25,31)32/h2,5-6,10-13H,3-4,7-9H2,1H3,(H,27,29)(H2,25,31,32).
What are the key properties of methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate?
methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate is sourced from PubChem (CID 150043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).