(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C29H32ClN3O5S — CID 43913958

IUPAC(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C29H32ClN3O5S/c1-4-38-26-14-10-22(20-27(26)37-3)11-15-28(34)31-25-7-5-6-24(30)29(25)32-16-18-33(19-17-32)39(35,36)23-12-8-21(2)9-13-23/h5-15,20H,4,16-19H2,1-3H3,(H,31,34)/b15-11+
InChIKeyFQFCSXWYFUQIKD-RVDMUPIBSA-N
MW570.11 g/mol
LogP5.22
Rot. Bonds9

About (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 43913958) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID43913958
Molecular FormulaC29H32ClN3O5S
Molecular Weight570.11 g/mol
Exact Mass569.18
IUPAC Name(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C29H32ClN3O5S/c1-4-38-26-14-10-22(20-27(26)37-3)11-15-28(34)31-25-7-5-6-24(30)29(25)32-16-18-33(19-17-32)39(35,36)23-12-8-21(2)9-13-23/h5-15,20H,4,16-19H2,1-3H3,(H,31,34)/b15-11+
InChIKeyFQFCSXWYFUQIKD-RVDMUPIBSA-N
XLogP5.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17092296
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17092007
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 26848715
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6089454

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 43913958) is (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is FQFCSXWYFUQIKD-RVDMUPIBSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-4-38-26-14-10-22(20-27(26)37-3)11-15-28(34)31-25-7-5-6-24(30)29(25)32-16-18-33(19-17-32)39(35,36)23-12-8-21(2)9-13-23/h5-15,20H,4,16-19H2,1-3H3,(H,31,34)/b15-11+.
What are the key properties of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 570.11 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43913958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).