(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C22H23Cl2NO4S — CID 3642890

IUPAC(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO4S/c23-19-9-8-18(21(24)15-19)16-29-22(26)12-7-17-5-10-20(11-6-17)30(27,28)25-13-3-1-2-4-14-25/h5-12,15H,1-4,13-14,16H2
InChIKeyFCQXBEJIMYTNTI-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.31
Rot. Bonds6

About (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 3642890) has the molecular formula C22H23Cl2NO4S and a molecular weight of 468.40 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID3642890
Molecular FormulaC22H23Cl2NO4S
Molecular Weight468.40 g/mol
Exact Mass467.07
IUPAC Name(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO4S/c23-19-9-8-18(21(24)15-19)16-29-22(26)12-7-17-5-10-20(11-6-17)30(27,28)25-13-3-1-2-4-14-25/h5-12,15H,1-4,13-14,16H2
InChIKeyFCQXBEJIMYTNTI-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2379550
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
(2,4-dichlorophenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4033006

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 3642890) is (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is FCQXBEJIMYTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4S/c23-19-9-8-18(21(24)15-19)16-29-22(26)12-7-17-5-10-20(11-6-17)30(27,28)25-13-3-1-2-4-14-25/h5-12,15H,1-4,13-14,16H2.
What are the key properties of (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 468.40 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3642890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).