2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide

C30H33N7O4S — CID 152755014

IUPAC2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NC(=O)NCc4cccnc4)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H33N7O4S/c1-36-15-17-37(18-16-36)21-29(38)34-27-12-13-28(26-7-3-2-6-25(26)27)42(40,41)35-24-10-8-23(9-11-24)33-30(39)32-20-22-5-4-14-31-19-22/h2-14,19,35H,15-18,20-21H2,1H3,(H,34,38)(H2,32,33,39)
InChIKeyBFZSVRNYZVYTKX-UHFFFAOYSA-N
MW587.71 g/mol
LogP3.54
Rot. Bonds9

About 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide

2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide (PubChem CID 152755014) has the molecular formula C30H33N7O4S and a molecular weight of 587.71 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
PubChem CID152755014
Molecular FormulaC30H33N7O4S
Molecular Weight587.71 g/mol
Exact Mass587.23
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NC(=O)NCc4cccnc4)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H33N7O4S/c1-36-15-17-37(18-16-36)21-29(38)34-27-12-13-28(26-7-3-2-6-25(26)27)42(40,41)35-24-10-8-23(9-11-24)33-30(39)32-20-22-5-4-14-31-19-22/h2-14,19,35H,15-18,20-21H2,1H3,(H,34,38)(H2,32,33,39)
InChIKeyBFZSVRNYZVYTKX-UHFFFAOYSA-N
XLogP3.54
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 72544237
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CID 66610497
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123196049
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 152757189
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide (CID 152755014) is 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide is CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NC(=O)NCc4cccnc4)cc3)c3ccccc23)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide?
The InChIKey is BFZSVRNYZVYTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4S/c1-36-15-17-37(18-16-36)21-29(38)34-27-12-13-28(26-7-3-2-6-25(26)27)42(40,41)35-24-10-8-23(9-11-24)33-30(39)32-20-22-5-4-14-31-19-22/h2-14,19,35H,15-18,20-21H2,1H3,(H,34,38)(H2,32,33,39).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide has a molecular weight of 587.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide is sourced from PubChem (CID 152755014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).