(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide

C28H35N3O3S — CID 90334757

IUPAC(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide
SMILESC=c1cc[nH]/c1=C/C=C\CS(=O)(=O)NC(CCc1ccccc1C#CC)C(=O)N1CCC(C)CC1
InChIInChI=1S/C28H35N3O3S/c1-4-9-24-10-5-6-11-25(24)13-14-27(28(32)31-19-16-22(2)17-20-31)30-35(33,34)21-8-7-12-26-23(3)15-18-29-26/h5-8,10-12,15,18,22,27,29-30H,3,13-14,16-17,19-21H2,1-2H3/b8-7-,26-12+
InChIKeyLZRUIHHCCMBSLU-DHGJQCRCSA-N
MW493.67 g/mol
LogP2.31
Rot. Bonds9

About (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide

(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide (PubChem CID 90334757) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide
PubChem CID90334757
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide
SMILESC=c1cc[nH]/c1=C/C=C\CS(=O)(=O)NC(CCc1ccccc1C#CC)C(=O)N1CCC(C)CC1
InChIInChI=1S/C28H35N3O3S/c1-4-9-24-10-5-6-11-25(24)13-14-27(28(32)31-19-16-22(2)17-20-31)30-35(33,34)21-8-7-12-26-23(3)15-18-29-26/h5-8,10-12,15,18,22,27,29-30H,3,13-14,16-17,19-21H2,1-2H3/b8-7-,26-12+
InChIKeyLZRUIHHCCMBSLU-DHGJQCRCSA-N
XLogP2.31
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide?
The IUPAC name of (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide (CID 90334757) is (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide.
What is the SMILES notation for (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide?
The canonical SMILES for (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide is C=c1cc[nH]/c1=C/C=C\CS(=O)(=O)NC(CCc1ccccc1C#CC)C(=O)N1CCC(C)CC1.
What is the InChIKey of (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide?
The InChIKey is LZRUIHHCCMBSLU-DHGJQCRCSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-4-9-24-10-5-6-11-25(24)13-14-27(28(32)31-19-16-22(2)17-20-31)30-35(33,34)21-8-7-12-26-23(3)15-18-29-26/h5-8,10-12,15,18,22,27,29-30H,3,13-14,16-17,19-21H2,1-2H3/b8-7-,26-12+.
What are the key properties of (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide?
(Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide has a molecular weight of 493.67 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-(3-methylidene-1H-pyrrol-2-ylidene)-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(2-prop-1-ynylphenyl)butan-2-yl]but-2-ene-1-sulfonamide is sourced from PubChem (CID 90334757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).