2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran

C23H27N2O4S- — CID 69224782

IUPAC2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran
SMILESCOc1cccc(C2(CNS(=O)[O-])CCC(NCc3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C23H28N2O4S/c1-28-20-7-4-6-18(14-20)23(16-25-30(26)27)11-9-19(10-12-23)24-15-21-13-17-5-2-3-8-22(17)29-21/h2-8,13-14,19,24-25H,9-12,15-16H2,1H3,(H,26,27)/p-1
InChIKeyZTHOBVMURCCIPI-UHFFFAOYSA-M
MW427.55 g/mol
LogP3.80
Rot. Bonds8

About 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran

2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran (PubChem CID 69224782) has the molecular formula C23H27N2O4S- and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran.

Molecular Properties

Compound Name2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran
PubChem CID69224782
Molecular FormulaC23H27N2O4S-
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran
SMILESCOc1cccc(C2(CNS(=O)[O-])CCC(NCc3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C23H28N2O4S/c1-28-20-7-4-6-18(14-20)23(16-25-30(26)27)11-9-19(10-12-23)24-15-21-13-17-5-2-3-8-22(17)29-21/h2-8,13-14,19,24-25H,9-12,15-16H2,1H3,(H,26,27)/p-1
InChIKeyZTHOBVMURCCIPI-UHFFFAOYSA-M
XLogP3.80
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran with MolForge

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Related Compounds

(3S,6S)-6-benzhydryl-N-(1-benzofuran-5-ylmethyl)oxan-3-amine
CID 101897892
3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 17173009
N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide
CID 1157517
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453
3-((3R,4R)-1-Benzofuran-2-ylmethyl-3,4-dimethyl-piperidin-4-yl)-phenol
CID 10616790
3-[1-(1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide
CID 16187474
3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-(3-methoxybenzyl)propanamide
CID 16192167
N-(1-benzofuran-2-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 28618146
3-((3R,4R)-1-Benzofuran-2-ylmethyl-3,4-dimethyl-piperidin-4-yl)-benzamide
CID 44358967
N-((Benzofuran-2-yl)methyl)-N''-(3''-methoxybenzyl)piperazine
CID 46914486
N-(Benzofuran-2-ylmethyl)-N''-(3''-ethoxybenzyl)piperazin
CID 46914621
N-(Benzofuran-2-ylmethyl)-N''-(3''-propoxybenzyl)piperazine
CID 46914775

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran?
The IUPAC name of 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran (CID 69224782) is 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran.
What is the SMILES notation for 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran?
The canonical SMILES for 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran is COc1cccc(C2(CNS(=O)[O-])CCC(NCc3cc4ccccc4o3)CC2)c1.
What is the InChIKey of 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran?
The InChIKey is ZTHOBVMURCCIPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28N2O4S/c1-28-20-7-4-6-18(14-20)23(16-25-30(26)27)11-9-19(10-12-23)24-15-21-13-17-5-2-3-8-22(17)29-21/h2-8,13-14,19,24-25H,9-12,15-16H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran?
2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran has a molecular weight of 427.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-methoxyphenyl)-4-[(sulfinatoamino)methyl]cyclohexyl]amino]methyl]-1-benzofuran is sourced from PubChem (CID 69224782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).