2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide

C34H32N2O3S — CID 70083512

IUPAC2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide
SMILESCC(Nc1ccc2ccccc2c1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1
InChIInChI=1S/C34H32N2O3S/c1-25(35-32-19-16-27-11-5-7-13-29(27)23-32)34(37)36-31(18-15-26-9-3-2-4-10-26)21-22-40(38,39)33-20-17-28-12-6-8-14-30(28)24-33/h2-14,16-17,19-25,31,35H,15,18H2,1H3,(H,36,37)/b22-21+/t25?,31-/m0/s1
InChIKeyXMUAVZRITSZHAJ-RFAXUGRISA-N
MW548.71 g/mol
LogP6.90
Rot. Bonds10

About 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide

2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide (PubChem CID 70083512) has the molecular formula C34H32N2O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide.

Molecular Properties

Compound Name2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide
PubChem CID70083512
Molecular FormulaC34H32N2O3S
Molecular Weight548.71 g/mol
Exact Mass548.21
IUPAC Name2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide
SMILESCC(Nc1ccc2ccccc2c1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1
InChIInChI=1S/C34H32N2O3S/c1-25(35-32-19-16-27-11-5-7-13-29(27)23-32)34(37)36-31(18-15-26-9-3-2-4-10-26)21-22-40(38,39)33-20-17-28-12-6-8-14-30(28)24-33/h2-14,16-17,19-25,31,35H,15,18H2,1H3,(H,36,37)/b22-21+/t25?,31-/m0/s1
InChIKeyXMUAVZRITSZHAJ-RFAXUGRISA-N
XLogP6.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide?
The IUPAC name of 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide (CID 70083512) is 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide.
What is the SMILES notation for 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide?
The canonical SMILES for 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide is CC(Nc1ccc2ccccc2c1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1.
What is the InChIKey of 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide?
The InChIKey is XMUAVZRITSZHAJ-RFAXUGRISA-N. The full InChI is InChI=1S/C34H32N2O3S/c1-25(35-32-19-16-27-11-5-7-13-29(27)23-32)34(37)36-31(18-15-26-9-3-2-4-10-26)21-22-40(38,39)33-20-17-28-12-6-8-14-30(28)24-33/h2-14,16-17,19-25,31,35H,15,18H2,1H3,(H,36,37)/b22-21+/t25?,31-/m0/s1.
What are the key properties of 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide?
2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide has a molecular weight of 548.71 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylamino)-N-[(E,3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]propanamide is sourced from PubChem (CID 70083512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).