N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C30H31N3O5S — CID 146503481

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C30H31N3O5S/c1-30(2,3)33-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)31-29(36)26(19-20-15-17-22(34)18-16-20)32-28(35)21-9-5-4-6-10-21/h4-18,26,33-34H,19H2,1-3H3,(H,31,36)(H,32,35)/t26-/m0/s1
InChIKeyBOZYUIQTTVFWDX-SANMLTNESA-N
MW545.66 g/mol
LogP4.60
Rot. Bonds8

About N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 146503481) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID146503481
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C30H31N3O5S/c1-30(2,3)33-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)31-29(36)26(19-20-15-17-22(34)18-16-20)32-28(35)21-9-5-4-6-10-21/h4-18,26,33-34H,19H2,1-3H3,(H,31,36)(H,32,35)/t26-/m0/s1
InChIKeyBOZYUIQTTVFWDX-SANMLTNESA-N
XLogP4.60
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 146503481) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3ccccc3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is BOZYUIQTTVFWDX-SANMLTNESA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-30(2,3)33-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)31-29(36)26(19-20-15-17-22(34)18-16-20)32-28(35)21-9-5-4-6-10-21/h4-18,26,33-34H,19H2,1-3H3,(H,31,36)(H,32,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 545.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 146503481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).