(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one

C29H27BrFN3O5S — CID 46865999

IUPAC(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
InChIKeyAATUFOXFWPLFGG-OVVQPSECSA-N
MW628.52 g/mol
LogP5.40
Rot. Bonds10

About (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one (PubChem CID 46865999) has the molecular formula C29H27BrFN3O5S and a molecular weight of 628.52 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
PubChem CID46865999
Molecular FormulaC29H27BrFN3O5S
Molecular Weight628.52 g/mol
Exact Mass627.08
IUPAC Name(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
InChIKeyAATUFOXFWPLFGG-OVVQPSECSA-N
XLogP5.40
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 68539195
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 68539880
(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68543546
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one (CID 46865999) is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1.
What is the InChIKey of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The InChIKey is AATUFOXFWPLFGG-OVVQPSECSA-N. The full InChI is InChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+.
What are the key properties of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one has a molecular weight of 628.52 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 46865999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).