but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine

C19H30N2O7S — CID 70360575

IUPACbut-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)c1ccc(OCCN(C)C)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H26N2O3S.C4H4O4/c1-13(2)16-9-12-21(18,19)15-7-5-14(6-8-15)20-11-10-17(3)4;5-3(6)1-2-4(7)8/h5-8,13,16H,9-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIZXJHTWZZGZUBV-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.11
Rot. Bonds11

About but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine

but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine (PubChem CID 70360575) has the molecular formula C19H30N2O7S and a molecular weight of 430.52 g/mol. Its IUPAC name is but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine
PubChem CID70360575
Molecular FormulaC19H30N2O7S
Molecular Weight430.52 g/mol
Exact Mass430.18
IUPAC Namebut-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)c1ccc(OCCN(C)C)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H26N2O3S.C4H4O4/c1-13(2)16-9-12-21(18,19)15-7-5-14(6-8-15)20-11-10-17(3)4;5-3(6)1-2-4(7)8/h5-8,13,16H,9-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIZXJHTWZZGZUBV-UHFFFAOYSA-N
XLogP1.11
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea
CID 70473753
4-[2-(dimethylamino)ethoxy]benzenesulfonamide
CID 22244704
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340088
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 60938139
4-(2-methoxyethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664978
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentanamide
CID 87006868

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine?
The IUPAC name of but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine (CID 70360575) is but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine is CC(C)NCCS(=O)(=O)c1ccc(OCCN(C)C)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine?
The InChIKey is IZXJHTWZZGZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S.C4H4O4/c1-13(2)16-9-12-21(18,19)15-7-5-14(6-8-15)20-11-10-17(3)4;5-3(6)1-2-4(7)8/h5-8,13,16H,9-12H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine?
but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine has a molecular weight of 430.52 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylethyl]propan-2-amine is sourced from PubChem (CID 70360575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).