3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide

C26H30N4O4S — CID 45162929

IUPAC3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCC1OCCc2ccccc21)c1cc(-c2ccn[nH]2)cc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H30N4O4S/c31-26(27-17-25-23-9-5-4-6-18(23)11-13-34-25)20-14-19(24-10-12-28-29-24)15-22(16-20)35(32,33)30-21-7-2-1-3-8-21/h4-6,9-10,12,14-16,21,25,30H,1-3,7-8,11,13,17H2,(H,27,31)(H,28,29)
InChIKeyQYXIDUAWEACANB-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.73
Rot. Bonds7

About 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide

3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide (PubChem CID 45162929) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide
PubChem CID45162929
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCC1OCCc2ccccc21)c1cc(-c2ccn[nH]2)cc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H30N4O4S/c31-26(27-17-25-23-9-5-4-6-18(23)11-13-34-25)20-14-19(24-10-12-28-29-24)15-22(16-20)35(32,33)30-21-7-2-1-3-8-21/h4-6,9-10,12,14-16,21,25,30H,1-3,7-8,11,13,17H2,(H,27,31)(H,28,29)
InChIKeyQYXIDUAWEACANB-UHFFFAOYSA-N
XLogP3.73
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide (CID 45162929) is 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide is O=C(NCC1OCCc2ccccc21)c1cc(-c2ccn[nH]2)cc(S(=O)(=O)NC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide?
The InChIKey is QYXIDUAWEACANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c31-26(27-17-25-23-9-5-4-6-18(23)11-13-34-25)20-14-19(24-10-12-28-29-24)15-22(16-20)35(32,33)30-21-7-2-1-3-8-21/h4-6,9-10,12,14-16,21,25,30H,1-3,7-8,11,13,17H2,(H,27,31)(H,28,29).
What are the key properties of 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide?
3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide has a molecular weight of 494.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfamoyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 45162929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).