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

C40H41N3O5S — CID 68928838

IUPAC3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Oc2ccccc2)c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C40H41N3O5S/c44-40(41-37-20-23-47-39-24-29(16-19-36(37)39)28-43-21-7-2-8-22-43)27-38(32-12-9-15-34(25-32)48-33-13-3-1-4-14-33)42-49(45,46)35-18-17-30-10-5-6-11-31(30)26-35/h1,3-6,9-19,24-26,37-38,42H,2,7-8,20-23,27-28H2,(H,41,44)
InChIKeyDMYJGZPIPVCRLX-UHFFFAOYSA-N
MW675.85 g/mol
LogP7.67
Rot. Bonds11

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

3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 68928838) has the molecular formula C40H41N3O5S and a molecular weight of 675.85 g/mol. Its IUPAC name is 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID68928838
Molecular FormulaC40H41N3O5S
Molecular Weight675.85 g/mol
Exact Mass675.28
IUPAC Name3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Oc2ccccc2)c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C40H41N3O5S/c44-40(41-37-20-23-47-39-24-29(16-19-36(37)39)28-43-21-7-2-8-22-43)27-38(32-12-9-15-34(25-32)48-33-13-3-1-4-14-33)42-49(45,46)35-18-17-30-10-5-6-11-31(30)26-35/h1,3-6,9-19,24-26,37-38,42H,2,7-8,20-23,27-28H2,(H,41,44)
InChIKeyDMYJGZPIPVCRLX-UHFFFAOYSA-N
XLogP7.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666
(3R)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
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
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
CID 68925782
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
2-(1-naphthalen-2-ylsulfonylpiperidin-2-yl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 18448518
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
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
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68928983
3-[(4-chlorophenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929242

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 68928838) is 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Oc2ccccc2)c1)NC1CCOc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is DMYJGZPIPVCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O5S/c44-40(41-37-20-23-47-39-24-29(16-19-36(37)39)28-43-21-7-2-8-22-43)27-38(32-12-9-15-34(25-32)48-33-13-3-1-4-14-33)42-49(45,46)35-18-17-30-10-5-6-11-31(30)26-35/h1,3-6,9-19,24-26,37-38,42H,2,7-8,20-23,27-28H2,(H,41,44).
What are the key properties of 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 675.85 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 68928838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).