(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide

C16H16ClNO4S2 — CID 52822716

IUPAC(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCCO)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClNO4S2/c17-14-7-4-13(5-8-14)6-9-15(20)18(10-2-11-19)24(21,22)16-3-1-12-23-16/h1,3-9,12,19H,2,10-11H2/b9-6+
InChIKeySMKWKGXXOQBKSA-RMKNXTFCSA-N
MW385.89 g/mol
LogP3.01
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 52822716) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID52822716
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Name(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCCO)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClNO4S2/c17-14-7-4-13(5-8-14)6-9-15(20)18(10-2-11-19)24(21,22)16-3-1-12-23-16/h1,3-9,12,19H,2,10-11H2/b9-6+
InChIKeySMKWKGXXOQBKSA-RMKNXTFCSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
CID 155517897
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
ethyl 2-(4-chloro-2-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100549552
N-(2-hydroxyethyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]-N-propan-2-ylacetamide
CID 43573487
3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
CID 69251799
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
N-cyclopropyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 43577528

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide (CID 52822716) is (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(CCCO)S(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is SMKWKGXXOQBKSA-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c17-14-7-4-13(5-8-14)6-9-15(20)18(10-2-11-19)24(21,22)16-3-1-12-23-16/h1,3-9,12,19H,2,10-11H2/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 385.89 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 52822716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).