(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide

C33H46N4O3S — CID 153371603

IUPAC(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC(C)(CC)CCOC(C)(C)C)n3C)ccc2c1
InChIInChI=1S/C33H46N4O3S/c1-10-33(8,19-20-40-32(5,6)7)35-41(38,39)31(23-34)24(4)29-17-18-30(36(29)9)27-14-13-26-22-28(37(11-2)12-3)16-15-25(26)21-27/h13-18,21-22,35H,10-12,19-20H2,1-9H3/b31-24+
InChIKeyADDKRACASGJWBB-QFMPWRQOSA-N
MW578.82 g/mol
LogP7.24
Rot. Bonds12

About (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide (PubChem CID 153371603) has the molecular formula C33H46N4O3S and a molecular weight of 578.82 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide
PubChem CID153371603
Molecular FormulaC33H46N4O3S
Molecular Weight578.82 g/mol
Exact Mass578.33
IUPAC Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC(C)(CC)CCOC(C)(C)C)n3C)ccc2c1
InChIInChI=1S/C33H46N4O3S/c1-10-33(8,19-20-40-32(5,6)7)35-41(38,39)31(23-34)24(4)29-17-18-30(36(29)9)27-14-13-26-22-28(37(11-2)12-3)16-15-25(26)21-27/h13-18,21-22,35H,10-12,19-20H2,1-9H3/b31-24+
InChIKeyADDKRACASGJWBB-QFMPWRQOSA-N
XLogP7.24
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide (CID 153371603) is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide is CCN(CC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC(C)(CC)CCOC(C)(C)C)n3C)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide?
The InChIKey is ADDKRACASGJWBB-QFMPWRQOSA-N. The full InChI is InChI=1S/C33H46N4O3S/c1-10-33(8,19-20-40-32(5,6)7)35-41(38,39)31(23-34)24(4)29-17-18-30(36(29)9)27-14-13-26-22-28(37(11-2)12-3)16-15-25(26)21-27/h13-18,21-22,35H,10-12,19-20H2,1-9H3/b31-24+.
What are the key properties of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide has a molecular weight of 578.82 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 153371603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).