(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

C21H23ClN2O3S — CID 17311807

IUPAC(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O3S/c1-16-5-4-14-24(15-16)28(26,27)19-11-9-18(10-12-19)23-21(25)13-8-17-6-2-3-7-20(17)22/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,25)/b13-8+
InChIKeyWYZBDCXUTPFQTG-MDWZMJQESA-N
MW418.95 g/mol
LogP4.41
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 17311807) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID17311807
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O3S/c1-16-5-4-14-24(15-16)28(26,27)19-11-9-18(10-12-19)23-21(25)13-8-17-6-2-3-7-20(17)22/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,25)/b13-8+
InChIKeyWYZBDCXUTPFQTG-MDWZMJQESA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.41
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

2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 17311807) is (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is CC1CCCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)C1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is WYZBDCXUTPFQTG-MDWZMJQESA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-16-5-4-14-24(15-16)28(26,27)19-11-9-18(10-12-19)23-21(25)13-8-17-6-2-3-7-20(17)22/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,23,25)/b13-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 418.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 17311807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).