3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C17H21ClN2O4S — CID 51003611

IUPAC3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O4S/c1-20(15-8-10-25(23,24)12-15)17(22)7-9-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+
InChIKeyVCUSHPMBOUAOFU-AATRIKPKSA-N
MW384.89 g/mol
LogP1.50
Rot. Bonds6

About 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 51003611) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID51003611
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O4S/c1-20(15-8-10-25(23,24)12-15)17(22)7-9-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+
InChIKeyVCUSHPMBOUAOFU-AATRIKPKSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.50
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

3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
2-(N-acetyl-5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113171877

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 51003611) is 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is VCUSHPMBOUAOFU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-20(15-8-10-25(23,24)12-15)17(22)7-9-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+.
What are the key properties of 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 384.89 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 51003611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).