6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene

C32H39N3O3S — CID 142042705

IUPAC6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene
SMILESC=CC=C.O=C(CCCCCNS(=O)(=O)c1ccccc1)NC1CCc2ccccc2C1Cc1cccnc1
InChIInChI=1S/C28H33N3O3S.C4H6/c32-28(15-5-2-8-19-30-35(33,34)24-12-3-1-4-13-24)31-27-17-16-23-11-6-7-14-25(23)26(27)20-22-10-9-18-29-21-22;1-3-4-2/h1,3-4,6-7,9-14,18,21,26-27,30H,2,5,8,15-17,19-20H2,(H,31,32);3-4H,1-2H2
InChIKeyCIJOVYFKCINFCQ-UHFFFAOYSA-N
MW545.75 g/mol
LogP5.74
Rot. Bonds12

About 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene

6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene (PubChem CID 142042705) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene.

Molecular Properties

Compound Name6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene
PubChem CID142042705
Molecular FormulaC32H39N3O3S
Molecular Weight545.75 g/mol
Exact Mass545.27
IUPAC Name6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene
SMILESC=CC=C.O=C(CCCCCNS(=O)(=O)c1ccccc1)NC1CCc2ccccc2C1Cc1cccnc1
InChIInChI=1S/C28H33N3O3S.C4H6/c32-28(15-5-2-8-19-30-35(33,34)24-12-3-1-4-13-24)31-27-17-16-23-11-6-7-14-25(23)26(27)20-22-10-9-18-29-21-22;1-3-4-2/h1,3-4,6-7,9-14,18,21,26-27,30H,2,5,8,15-17,19-20H2,(H,31,32);3-4H,1-2H2
InChIKeyCIJOVYFKCINFCQ-UHFFFAOYSA-N
XLogP5.74
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene?
The IUPAC name of 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene (CID 142042705) is 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene.
What is the SMILES notation for 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene?
The canonical SMILES for 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene is C=CC=C.O=C(CCCCCNS(=O)(=O)c1ccccc1)NC1CCc2ccccc2C1Cc1cccnc1.
What is the InChIKey of 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene?
The InChIKey is CIJOVYFKCINFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S.C4H6/c32-28(15-5-2-8-19-30-35(33,34)24-12-3-1-4-13-24)31-27-17-16-23-11-6-7-14-25(23)26(27)20-22-10-9-18-29-21-22;1-3-4-2/h1,3-4,6-7,9-14,18,21,26-27,30H,2,5,8,15-17,19-20H2,(H,31,32);3-4H,1-2H2.
What are the key properties of 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene?
6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene has a molecular weight of 545.75 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene is sourced from PubChem (CID 142042705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).