2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C20H30N4O5S — CID 55546303

IUPAC2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N4O5S/c1-29-15-3-10-21-19(25)16-23-11-13-24(14-12-23)20(26)9-6-17-4-7-18(8-5-17)22-30(2,27)28/h4-9,22H,3,10-16H2,1-2H3,(H,21,25)/b9-6+
InChIKeyIQXNWGHSFMWZQO-RMKNXTFCSA-N
MW438.55 g/mol
LogP0.37
Rot. Bonds10

About 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55546303) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55546303
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N4O5S/c1-29-15-3-10-21-19(25)16-23-11-13-24(14-12-23)20(26)9-6-17-4-7-18(8-5-17)22-30(2,27)28/h4-9,22H,3,10-16H2,1-2H3,(H,21,25)/b9-6+
InChIKeyIQXNWGHSFMWZQO-RMKNXTFCSA-N
XLogP0.37
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8945171
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491808
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55427316
N-(3-methoxypropyl)-2-[4-[4-(thiophen-2-ylsulfonylamino)benzoyl]piperazin-1-yl]acetamide
CID 55428456
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 31293430
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
N-(3-methoxypropyl)-2-[4-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]piperazin-1-yl]acetamide
CID 55427135
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55546303) is 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is IQXNWGHSFMWZQO-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-29-15-3-10-21-19(25)16-23-11-13-24(14-12-23)20(26)9-6-17-4-7-18(8-5-17)22-30(2,27)28/h4-9,22H,3,10-16H2,1-2H3,(H,21,25)/b9-6+.
What are the key properties of 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55546303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).