N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C21H30N4O5S — CID 71449437

IUPACN-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C21H30N4O5S/c1-2-20(26)23-18-7-10-25(11-8-18)31(28,29)19-5-3-17(4-6-19)21(27)22-9-12-24-13-15-30-16-14-24/h2-6,18H,1,7-16H2,(H,22,27)(H,23,26)
InChIKeyCZRGIAKERGAHBR-UHFFFAOYSA-N
MW450.56 g/mol
LogP0.20
Rot. Bonds8

About N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71449437) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71449437
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC NameN-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C21H30N4O5S/c1-2-20(26)23-18-7-10-25(11-8-18)31(28,29)19-5-3-17(4-6-19)21(27)22-9-12-24-13-15-30-16-14-24/h2-6,18H,1,7-16H2,(H,22,27)(H,23,26)
InChIKeyCZRGIAKERGAHBR-UHFFFAOYSA-N
XLogP0.20
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71449437) is N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is CZRGIAKERGAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-2-20(26)23-18-7-10-25(11-8-18)31(28,29)19-5-3-17(4-6-19)21(27)22-9-12-24-13-15-30-16-14-24/h2-6,18H,1,7-16H2,(H,22,27)(H,23,26).
What are the key properties of N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 450.56 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71449437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).