N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane

C40H54N2O8S2 — CID 159823460

IUPACN-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane
SMILESCC(=O)NC(C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.S.S
InChIInChI=1S/2C20H25NO4.2H2S/c2*1-14(2)24-18-9-11-20(12-10-18)25-19-7-5-17(6-8-19)23-13-15(3)21-16(4)22;;/h2*5-12,14-15H,13H2,1-4H3,(H,21,22);2*1H2/t15-;;;/m0.../s1
InChIKeyNMNLUYHQKVZJEE-CFZZCFLMSA-N
MW755.01 g/mol
LogP8.56
Rot. Bonds16

About N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane

N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane (PubChem CID 159823460) has the molecular formula C40H54N2O8S2 and a molecular weight of 755.01 g/mol. Its IUPAC name is N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane.

Molecular Properties

Compound NameN-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane
PubChem CID159823460
Molecular FormulaC40H54N2O8S2
Molecular Weight755.01 g/mol
Exact Mass754.33
IUPAC NameN-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane
SMILESCC(=O)NC(C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.S.S
InChIInChI=1S/2C20H25NO4.2H2S/c2*1-14(2)24-18-9-11-20(12-10-18)25-19-7-5-17(6-8-19)23-13-15(3)21-16(4)22;;/h2*5-12,14-15H,13H2,1-4H3,(H,21,22);2*1H2/t15-;;;/m0.../s1
InChIKeyNMNLUYHQKVZJEE-CFZZCFLMSA-N
XLogP8.56
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane?
The IUPAC name of N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane (CID 159823460) is N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane.
What is the SMILES notation for N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane?
The canonical SMILES for N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane is CC(=O)NC(C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1.S.S.
What is the InChIKey of N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane?
The InChIKey is NMNLUYHQKVZJEE-CFZZCFLMSA-N. The full InChI is InChI=1S/2C20H25NO4.2H2S/c2*1-14(2)24-18-9-11-20(12-10-18)25-19-7-5-17(6-8-19)23-13-15(3)21-16(4)22;;/h2*5-12,14-15H,13H2,1-4H3,(H,21,22);2*1H2/t15-;;;/m0.../s1.
What are the key properties of N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane?
N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane has a molecular weight of 755.01 g/mol, XLogP of 8.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane is sourced from PubChem (CID 159823460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).