[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate

C21H24N2O5S — CID 88640018

IUPAC[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-29(26,27)28-18-12-10-16(11-13-18)14-19(21(25)22-15(2)3)23-20(24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,25)(H,23,24)/b19-14-
InChIKeyZGNZXLGZANJOMC-RGEXLXHISA-N
MW416.50 g/mol
LogP2.71
Rot. Bonds8

About [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate

[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate (PubChem CID 88640018) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate
PubChem CID88640018
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-29(26,27)28-18-12-10-16(11-13-18)14-19(21(25)22-15(2)3)23-20(24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,25)(H,23,24)/b19-14-
InChIKeyZGNZXLGZANJOMC-RGEXLXHISA-N
XLogP2.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 76843376
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 7500697
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate (CID 88640018) is [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate?
The InChIKey is ZGNZXLGZANJOMC-RGEXLXHISA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-29(26,27)28-18-12-10-16(11-13-18)14-19(21(25)22-15(2)3)23-20(24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3,(H,22,25)(H,23,24)/b19-14-.
What are the key properties of [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate?
[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate has a molecular weight of 416.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate is sourced from PubChem (CID 88640018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).