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

C26H25ClN4O5S — CID 17092296

IUPAC(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C26H25ClN4O5S/c1-19-8-11-22(12-9-19)37(35,36)30-16-14-29(15-17-30)26-23(27)6-3-7-24(26)28-25(32)13-10-20-4-2-5-21(18-20)31(33)34/h2-13,18H,14-17H2,1H3,(H,28,32)/b13-10+
InChIKeyMVAXBPRBXSGEEA-JLHYYAGUSA-N
MW541.03 g/mol
LogP4.72
Rot. Bonds7

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

(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17092296) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17092296
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C26H25ClN4O5S/c1-19-8-11-22(12-9-19)37(35,36)30-16-14-29(15-17-30)26-23(27)6-3-7-24(26)28-25(32)13-10-20-4-2-5-21(18-20)31(33)34/h2-13,18H,14-17H2,1H3,(H,28,32)/b13-10+
InChIKeyMVAXBPRBXSGEEA-JLHYYAGUSA-N
XLogP4.72
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913958
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6217657
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 5213193
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17092296) is (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is MVAXBPRBXSGEEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-19-8-11-22(12-9-19)37(35,36)30-16-14-29(15-17-30)26-23(27)6-3-7-24(26)28-25(32)13-10-20-4-2-5-21(18-20)31(33)34/h2-13,18H,14-17H2,1H3,(H,28,32)/b13-10+.
What are the key properties of (E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 541.03 g/mol, XLogP of 4.72, 7 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17092296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).