(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

C19H22N2O4S — CID 17485902

IUPAC(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccco3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-16-5-8-18(9-6-16)26(23,24)21-12-3-11-20(13-14-21)19(22)10-7-17-4-2-15-25-17/h2,4-10,15H,3,11-14H2,1H3/b10-7+
InChIKeySLYCSUQVINBUKP-JXMROGBWSA-N
MW374.46 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 17485902) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID17485902
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccco3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-16-5-8-18(9-6-16)26(23,24)21-12-3-11-20(13-14-21)19(22)10-7-17-4-2-15-25-17/h2,4-10,15H,3,11-14H2,1H3/b10-7+
InChIKeySLYCSUQVINBUKP-JXMROGBWSA-N
XLogP2.52
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4820387
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
(E)-3-(furan-2-yl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054997
(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26680823
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-3-(furan-2-yl)-1-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054958
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-3-(furan-2-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924368
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 17485902) is (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccco3)CC2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is SLYCSUQVINBUKP-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-16-5-8-18(9-6-16)26(23,24)21-12-3-11-20(13-14-21)19(22)10-7-17-4-2-15-25-17/h2,4-10,15H,3,11-14H2,1H3/b10-7+.
What are the key properties of (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 374.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17485902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).