(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide

C18H19ClN2O3S2 — CID 41310223

IUPAC(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C18H19ClN2O3S2/c19-16-6-2-1-5-14(16)7-9-17(22)20-13-15-8-10-18(25-15)26(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)/b9-7+
InChIKeyLLWJRSTUSXRWQI-VQHVLOKHSA-N
MW410.95 g/mol
LogP3.52
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide (PubChem CID 41310223) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
PubChem CID41310223
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C18H19ClN2O3S2/c19-16-6-2-1-5-14(16)7-9-17(22)20-13-15-8-10-18(25-15)26(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)/b9-7+
InChIKeyLLWJRSTUSXRWQI-VQHVLOKHSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
2-naphthalen-1-yl-N-[2-oxo-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methylamino]ethyl]acetamide
CID 16602108
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
CID 36973453
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide (CID 41310223) is (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
The InChIKey is LLWJRSTUSXRWQI-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c19-16-6-2-1-5-14(16)7-9-17(22)20-13-15-8-10-18(25-15)26(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)/b9-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 410.95 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 41310223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).