3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide

C18H29N3O2S — CID 143753949

IUPAC3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide
SMILESC=C(/C=c1/c(C2CCN(C)CC2)c[nH]/c1=C/C)CCS(=O)(=O)NC
InChIInChI=1S/C18H29N3O2S/c1-5-18-16(12-14(2)8-11-24(22,23)19-3)17(13-20-18)15-6-9-21(4)10-7-15/h5,12-13,15,19-20H,2,6-11H2,1,3-4H3/b16-12-,18-5+
InChIKeyJCFBDJVXKKNKDB-RSZGEZLLSA-N
MW351.52 g/mol
LogP0.90
Rot. Bonds6

About 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide

3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide (PubChem CID 143753949) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide.

Molecular Properties

Compound Name3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide
PubChem CID143753949
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide
SMILESC=C(/C=c1/c(C2CCN(C)CC2)c[nH]/c1=C/C)CCS(=O)(=O)NC
InChIInChI=1S/C18H29N3O2S/c1-5-18-16(12-14(2)8-11-24(22,23)19-3)17(13-20-18)15-6-9-21(4)10-7-15/h5,12-13,15,19-20H,2,6-11H2,1,3-4H3/b16-12-,18-5+
InChIKeyJCFBDJVXKKNKDB-RSZGEZLLSA-N
XLogP0.90
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide?
The IUPAC name of 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide (CID 143753949) is 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide.
What is the SMILES notation for 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide?
The canonical SMILES for 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide is C=C(/C=c1/c(C2CCN(C)CC2)c[nH]/c1=C/C)CCS(=O)(=O)NC.
What is the InChIKey of 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide?
The InChIKey is JCFBDJVXKKNKDB-RSZGEZLLSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-5-18-16(12-14(2)8-11-24(22,23)19-3)17(13-20-18)15-6-9-21(4)10-7-15/h5,12-13,15,19-20H,2,6-11H2,1,3-4H3/b16-12-,18-5+.
What are the key properties of 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide?
3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide has a molecular weight of 351.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(2E)-2-ethylidene-4-(1-methylpiperidin-4-yl)-1H-pyrrol-3-ylidene]methyl]-N-methylbut-3-ene-1-sulfonamide is sourced from PubChem (CID 143753949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).