(E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid

About (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid

(E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid (PubChem CID 139989200) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid
PubChem CID	139989200
Molecular Formula	C32H40ClN3O6S
Molecular Weight	630.21 g/mol
Exact Mass	629.23
IUPAC Name	(E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid
SMILES	CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(/C=C/C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChI	InChI=1S/C32H40ClN3O6S/c1-23-4-8-27(22-30(23)33)36(32(40)26-12-20-35(21-13-26)24(2)37)17-3-16-34-18-14-29(15-19-34)43(41,42)28-9-5-25(6-10-28)7-11-31(38)39/h4-11,22,26,29H,3,12-21H2,1-2H3,(H,38,39)/b11-7+
InChIKey	ZROJOLNRLFCINF-YRNVUSSQSA-N
XLogP	4.67
TPSA	115.30 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid (CID 139989200) is (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(/C=C/C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid?

The InChIKey is ZROJOLNRLFCINF-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c1-23-4-8-27(22-30(23)33)36(32(40)26-12-20-35(21-13-26)24(2)37)17-3-16-34-18-14-29(15-19-34)43(41,42)28-9-5-25(6-10-28)7-11-31(38)39/h4-11,22,26,29H,3,12-21H2,1-2H3,(H,38,39)/b11-7+.

What are the key properties of (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid?

(E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid has a molecular weight of 630.21 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 139989200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).