(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C26H30N4O5S — CID 87485362

IUPAC(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN(C)Cc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cn2)c1
InChIInChI=1S/C26H30N4O5S/c1-29(2)18-21-6-5-7-22(16-21)24-11-10-23(17-27-24)36(32,33)30-14-13-20(19-30)9-12-25(31)28-35-26-8-3-4-15-34-26/h5-7,9-14,16-17,19,26H,3-4,8,15,18H2,1-2H3,(H,28,31)/b12-9+
InChIKeyRLSYEJZWQBBLQW-FMIVXFBMSA-N
MW510.62 g/mol
LogP3.44
Rot. Bonds9

About (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87485362) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87485362
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN(C)Cc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cn2)c1
InChIInChI=1S/C26H30N4O5S/c1-29(2)18-21-6-5-7-22(16-21)24-11-10-23(17-27-24)36(32,33)30-14-13-20(19-30)9-12-25(31)28-35-26-8-3-4-15-34-26/h5-7,9-14,16-17,19,26H,3-4,8,15,18H2,1-2H3,(H,28,31)/b12-9+
InChIKeyRLSYEJZWQBBLQW-FMIVXFBMSA-N
XLogP3.44
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87485362) is (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CN(C)Cc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cn2)c1.
What is the InChIKey of (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is RLSYEJZWQBBLQW-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-29(2)18-21-6-5-7-22(16-21)24-11-10-23(17-27-24)36(32,33)30-14-13-20(19-30)9-12-25(31)28-35-26-8-3-4-15-34-26/h5-7,9-14,16-17,19,26H,3-4,8,15,18H2,1-2H3,(H,28,31)/b12-9+.
What are the key properties of (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 510.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[6-[3-[(dimethylamino)methyl]phenyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87485362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).