N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide

C34H38N4O4S — CID 68925782

IUPACN-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
SMILESCN1CCN(Cc2ccc3c(c2)OCCC3NC(=O)CC(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C34H38N4O4S/c1-37-17-19-38(20-18-37)24-25-14-15-29-30(16-21-42-32(29)22-25)35-34(39)23-31(27-9-3-2-4-10-27)36-43(40,41)33-13-7-11-26-8-5-6-12-28(26)33/h2-15,22,30-31,36H,16-21,23-24H2,1H3,(H,35,39)
InChIKeyWVZASLMIHBBDSS-UHFFFAOYSA-N
MW598.77 g/mol
LogP4.64
Rot. Bonds9

About N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide

N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 68925782) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
PubChem CID68925782
Molecular FormulaC34H38N4O4S
Molecular Weight598.77 g/mol
Exact Mass598.26
IUPAC NameN-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
SMILESCN1CCN(Cc2ccc3c(c2)OCCC3NC(=O)CC(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C34H38N4O4S/c1-37-17-19-38(20-18-37)24-25-14-15-29-30(16-21-42-32(29)22-25)35-34(39)23-31(27-9-3-2-4-10-27)36-43(40,41)33-13-7-11-26-8-5-6-12-28(26)33/h2-15,22,30-31,36H,16-21,23-24H2,1H3,(H,35,39)
InChIKeyWVZASLMIHBBDSS-UHFFFAOYSA-N
XLogP4.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
CID 59792143
3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68928838
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-[(4-chlorophenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929242
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
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
3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68934588
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68929010

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide?
The IUPAC name of N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide (CID 68925782) is N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide.
What is the SMILES notation for N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide?
The canonical SMILES for N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide is CN1CCN(Cc2ccc3c(c2)OCCC3NC(=O)CC(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)CC1.
What is the InChIKey of N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is WVZASLMIHBBDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-37-17-19-38(20-18-37)24-25-14-15-29-30(16-21-42-32(29)22-25)35-34(39)23-31(27-9-3-2-4-10-27)36-43(40,41)33-13-7-11-26-8-5-6-12-28(26)33/h2-15,22,30-31,36H,16-21,23-24H2,1H3,(H,35,39).
What are the key properties of N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide?
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 598.77 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 68925782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).