ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

C34H39N3O3S — CID 142072500

IUPACethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCC.CCc1ccc(OSONC2CCc3ccc(N(Cc4cccnc4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H33N3O3S.C2H6/c1-2-24-10-16-29(17-11-24)37-39-38-34-31-18-14-27-13-15-28(21-30(27)31)35(23-26-9-6-20-33-22-26)32(36)19-12-25-7-4-3-5-8-25;1-2/h3-11,13,15-17,20-22,31,34H,2,12,14,18-19,23H2,1H3;1-2H3
InChIKeyROYFDOFRADGJNK-UHFFFAOYSA-N
MW569.77 g/mol
LogP7.99
Rot. Bonds12

About ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 142072500) has the molecular formula C34H39N3O3S and a molecular weight of 569.77 g/mol. Its IUPAC name is ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Nameethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID142072500
Molecular FormulaC34H39N3O3S
Molecular Weight569.77 g/mol
Exact Mass569.27
IUPAC Nameethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCC.CCc1ccc(OSONC2CCc3ccc(N(Cc4cccnc4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H33N3O3S.C2H6/c1-2-24-10-16-29(17-11-24)37-39-38-34-31-18-14-27-13-15-28(21-30(27)31)35(23-26-9-6-20-33-22-26)32(36)19-12-25-7-4-3-5-8-25;1-2/h3-11,13,15-17,20-22,31,34H,2,12,14,18-19,23H2,1H3;1-2H3
InChIKeyROYFDOFRADGJNK-UHFFFAOYSA-N
XLogP7.99
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 142072500) is ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is CC.CCc1ccc(OSONC2CCc3ccc(N(Cc4cccnc4)C(=O)CCc4ccccc4)cc32)cc1.
What is the InChIKey of ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is ROYFDOFRADGJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3S.C2H6/c1-2-24-10-16-29(17-11-24)37-39-38-34-31-18-14-27-13-15-28(21-30(27)31)35(23-26-9-6-20-33-22-26)32(36)19-12-25-7-4-3-5-8-25;1-2/h3-11,13,15-17,20-22,31,34H,2,12,14,18-19,23H2,1H3;1-2H3.
What are the key properties of ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?
ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 569.77 g/mol, XLogP of 7.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 142072500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).