(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide

C32H30N4O5S — CID 17176017

IUPAC(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H30N4O5S/c37-31(19-14-25-8-7-13-29(24-25)36(38)39)33-28-15-17-30(18-16-28)42(40,41)35-22-20-34(21-23-35)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-19,24,32H,20-23H2,(H,33,37)/b19-14+
InChIKeyKTBVEBDUOLWWEO-XMHGGMMESA-N
MW582.68 g/mol
LogP5.34
Rot. Bonds9

About (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176017) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176017
Molecular FormulaC32H30N4O5S
Molecular Weight582.68 g/mol
Exact Mass582.19
IUPAC Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H30N4O5S/c37-31(19-14-25-8-7-13-29(24-25)36(38)39)33-28-15-17-30(18-16-28)42(40,41)35-22-20-34(21-23-35)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-19,24,32H,20-23H2,(H,33,37)/b19-14+
InChIKeyKTBVEBDUOLWWEO-XMHGGMMESA-N
XLogP5.34
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.34
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

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide
CID 4951331
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176017) is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KTBVEBDUOLWWEO-XMHGGMMESA-N. The full InChI is InChI=1S/C32H30N4O5S/c37-31(19-14-25-8-7-13-29(24-25)36(38)39)33-28-15-17-30(18-16-28)42(40,41)35-22-20-34(21-23-35)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-19,24,32H,20-23H2,(H,33,37)/b19-14+.
What are the key properties of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 582.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).