1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one

C27H35NO5S — CID 3928176

IUPAC1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OCCC)c1
InChIInChI=1S/C27H35NO5S/c1-3-19-32-24-13-9-23(27(21-24)33-20-4-2)12-16-26(29)22-10-14-25(15-11-22)34(30,31)28-17-7-5-6-8-18-28/h9-16,21H,3-8,17-20H2,1-2H3
InChIKeyFJFIGQDGILTOFG-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.72
Rot. Bonds11

About 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one

1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one (PubChem CID 3928176) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one
PubChem CID3928176
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OCCC)c1
InChIInChI=1S/C27H35NO5S/c1-3-19-32-24-13-9-23(27(21-24)33-20-4-2)12-16-26(29)22-10-14-25(15-11-22)34(30,31)28-17-7-5-6-8-18-28/h9-16,21H,3-8,17-20H2,1-2H3
InChIKeyFJFIGQDGILTOFG-UHFFFAOYSA-N
XLogP5.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3465136
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
N-(4-piperidin-1-ylsulfonylphenyl)-4-propoxybenzamide
CID 4938402
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one (CID 3928176) is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C=CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OCCC)c1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one?
The InChIKey is FJFIGQDGILTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-3-19-32-24-13-9-23(27(21-24)33-20-4-2)12-16-26(29)22-10-14-25(15-11-22)34(30,31)28-17-7-5-6-8-18-28/h9-16,21H,3-8,17-20H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one?
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one has a molecular weight of 485.65 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3928176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).