(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one

C22H28ClN3O4S — CID 24669740

IUPAC(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H28ClN3O4S/c23-20-6-7-21-19(16-20)15-18(17-30-21)5-8-22(27)24-11-13-26(14-12-24)31(28,29)25-9-3-1-2-4-10-25/h5-8,15-16H,1-4,9-14,17H2/b8-5+
InChIKeyHDXQRLDEOHOUFU-VMPITWQZSA-N
MW466.00 g/mol
LogP2.94
Rot. Bonds4

About (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one

(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (PubChem CID 24669740) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
PubChem CID24669740
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H28ClN3O4S/c23-20-6-7-21-19(16-20)15-18(17-30-21)5-8-22(27)24-11-13-26(14-12-24)31(28,29)25-9-3-1-2-4-10-25/h5-8,15-16H,1-4,9-14,17H2/b8-5+
InChIKeyHDXQRLDEOHOUFU-VMPITWQZSA-N
XLogP2.94
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one (CID 24669740) is (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
The InChIKey is HDXQRLDEOHOUFU-VMPITWQZSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c23-20-6-7-21-19(16-20)15-18(17-30-21)5-8-22(27)24-11-13-26(14-12-24)31(28,29)25-9-3-1-2-4-10-25/h5-8,15-16H,1-4,9-14,17H2/b8-5+.
What are the key properties of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one?
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one has a molecular weight of 466.00 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 24669740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).