N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide

C30H30ClN3O4S — CID 146503455

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C30H30ClN3O4S/c1-30(2,3)34-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)32-29(36)26(19-20-9-5-4-6-10-20)33-28(35)21-15-17-22(31)18-16-21/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyXRQFZJZKMGOLOB-SANMLTNESA-N
MW564.11 g/mol
LogP5.55
Rot. Bonds8

About N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide (PubChem CID 146503455) has the molecular formula C30H30ClN3O4S and a molecular weight of 564.11 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
PubChem CID146503455
Molecular FormulaC30H30ClN3O4S
Molecular Weight564.11 g/mol
Exact Mass563.16
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C30H30ClN3O4S/c1-30(2,3)34-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)32-29(36)26(19-20-9-5-4-6-10-20)33-28(35)21-15-17-22(31)18-16-21/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyXRQFZJZKMGOLOB-SANMLTNESA-N
XLogP5.55
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.11
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide (CID 146503455) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide?
The InChIKey is XRQFZJZKMGOLOB-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClN3O4S/c1-30(2,3)34-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)32-29(36)26(19-20-9-5-4-6-10-20)33-28(35)21-15-17-22(31)18-16-21/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide has a molecular weight of 564.11 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 146503455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).