(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

C24H30N2O3S — CID 108759256

IUPAC(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C24H30N2O3S/c1-24(2,3)21-11-6-19(7-12-21)10-15-23(27)25-18-20-8-13-22(14-9-20)30(28,29)26-16-4-5-17-26/h6-15H,4-5,16-18H2,1-3H3,(H,25,27)/b15-10+
InChIKeyWKKCVJLJHYUYKO-XNTDXEJSSA-N
MW426.58 g/mol
LogP4.10
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 108759256) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID108759256
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C24H30N2O3S/c1-24(2,3)21-11-6-19(7-12-21)10-15-23(27)25-18-20-8-13-22(14-9-20)30(28,29)26-16-4-5-17-26/h6-15H,4-5,16-18H2,1-3H3,(H,25,27)/b15-10+
InChIKeyWKKCVJLJHYUYKO-XNTDXEJSSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76863683
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 55798240
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052476
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (CID 108759256) is (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is WKKCVJLJHYUYKO-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-24(2,3)21-11-6-19(7-12-21)10-15-23(27)25-18-20-8-13-22(14-9-20)30(28,29)26-16-4-5-17-26/h6-15H,4-5,16-18H2,1-3H3,(H,25,27)/b15-10+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 426.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108759256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).