3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

C34H36FN3O4S — CID 68927003

IUPAC3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C34H36FN3O4S/c35-28-10-6-9-27(20-28)32(37-43(40,41)29-13-12-25-7-2-3-8-26(25)21-29)22-34(39)36-31-15-18-42-33-19-24(11-14-30(31)33)23-38-16-4-1-5-17-38/h2-3,6-14,19-21,31-32,37H,1,4-5,15-18,22-23H2,(H,36,39)
InChIKeyCLLKLVNADKVJMK-UHFFFAOYSA-N
MW601.74 g/mol
LogP6.01
Rot. Bonds9

About 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 68927003) has the molecular formula C34H36FN3O4S and a molecular weight of 601.74 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID68927003
Molecular FormulaC34H36FN3O4S
Molecular Weight601.74 g/mol
Exact Mass601.24
IUPAC Name3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C34H36FN3O4S/c35-28-10-6-9-27(20-28)32(37-43(40,41)29-13-12-25-7-2-3-8-26(25)21-29)22-34(39)36-31-15-18-42-33-19-24(11-14-30(31)33)23-38-16-4-1-5-17-38/h2-3,6-14,19-21,31-32,37H,1,4-5,15-18,22-23H2,(H,36,39)
InChIKeyCLLKLVNADKVJMK-UHFFFAOYSA-N
XLogP6.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68928838
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666
3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68934519
(3R)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
CID 68925782
2-(1-naphthalen-2-ylsulfonylpiperidin-2-yl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 18448518
(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
CID 159812099
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3R)-3-(3-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792108
3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68928466
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 68927003) is 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1)NC1CCOc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is CLLKLVNADKVJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O4S/c35-28-10-6-9-27(20-28)32(37-43(40,41)29-13-12-25-7-2-3-8-26(25)21-29)22-34(39)36-31-15-18-42-33-19-24(11-14-30(31)33)23-38-16-4-1-5-17-38/h2-3,6-14,19-21,31-32,37H,1,4-5,15-18,22-23H2,(H,36,39).
What are the key properties of 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 601.74 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 68927003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).