N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine

C31H37NO6S — CID 10482717

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H37NO6S/c1-22(2)30-31(26-9-6-7-10-27(26)38-30)39(33,34)25-14-12-24(13-15-25)37-20-8-18-32(3)19-17-23-11-16-28(35-4)29(21-23)36-5/h6-7,9-16,21-22H,8,17-20H2,1-5H3
InChIKeyYQKXFLGSXCVXCX-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.35
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine (PubChem CID 10482717) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine
PubChem CID10482717
Molecular FormulaC31H37NO6S
Molecular Weight551.71 g/mol
Exact Mass551.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H37NO6S/c1-22(2)30-31(26-9-6-7-10-27(26)38-30)39(33,34)25-14-12-24(13-15-25)37-20-8-18-32(3)19-17-23-11-16-28(35-4)29(21-23)36-5/h6-7,9-16,21-22H,8,17-20H2,1-5H3
InChIKeyYQKXFLGSXCVXCX-UHFFFAOYSA-N
XLogP6.35
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine (CID 10482717) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine?
The InChIKey is YQKXFLGSXCVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-22(2)30-31(26-9-6-7-10-27(26)38-30)39(33,34)25-14-12-24(13-15-25)37-20-8-18-32(3)19-17-23-11-16-28(35-4)29(21-23)36-5/h6-7,9-16,21-22H,8,17-20H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine has a molecular weight of 551.71 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 10482717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).