[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone

C22H28N2O5S — CID 47026608

IUPAC[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C22H28N2O5S/c1-28-18-10-8-17(9-11-18)19-7-3-2-4-16-24(19)22(25)20-12-13-21(29-20)30(26,27)23-14-5-6-15-23/h8-13,19H,2-7,14-16H2,1H3
InChIKeyCHZSCSFCSCXROA-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.83
Rot. Bonds5

About [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone

[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone (PubChem CID 47026608) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
PubChem CID47026608
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C22H28N2O5S/c1-28-18-10-8-17(9-11-18)19-7-3-2-4-16-24(19)22(25)20-12-13-21(29-20)30(26,27)23-14-5-6-15-23/h8-13,19H,2-7,14-16H2,1H3
InChIKeyCHZSCSFCSCXROA-UHFFFAOYSA-N
XLogP3.83
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796724
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone (CID 47026608) is [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The canonical SMILES for [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone is COc1ccc(C2CCCCCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The InChIKey is CHZSCSFCSCXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-28-18-10-8-17(9-11-18)19-7-3-2-4-16-24(19)22(25)20-12-13-21(29-20)30(26,27)23-14-5-6-15-23/h8-13,19H,2-7,14-16H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone has a molecular weight of 432.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone is sourced from PubChem (CID 47026608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).