(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

C26H30N4O3S — CID 122682763

IUPAC(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
SMILESCOCCNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C
InChIInChI=1S/C26H30N4O3S/c1-29-23(18-25(19-27)34(31,32)28-12-15-33-2)10-11-26(29)22-7-6-21-17-24(9-8-20(21)16-22)30-13-4-3-5-14-30/h6-11,16-18,28H,3-5,12-15H2,1-2H3/b25-18+
InChIKeyPZVGUJHFFCCKEQ-XIEYBQDHSA-N
MW478.62 g/mol
LogP4.27
Rot. Bonds8

About (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (PubChem CID 122682763) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
PubChem CID122682763
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
SMILESCOCCNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C
InChIInChI=1S/C26H30N4O3S/c1-29-23(18-25(19-27)34(31,32)28-12-15-33-2)10-11-26(29)22-7-6-21-17-24(9-8-20(21)16-22)30-13-4-3-5-14-30/h6-11,16-18,28H,3-5,12-15H2,1-2H3/b25-18+
InChIKeyPZVGUJHFFCCKEQ-XIEYBQDHSA-N
XLogP4.27
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 144927872
(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 153371455
(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682970
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122683003
(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682733
(E)-2-cyano-N-(3-hydroxy-2-methylpropyl)-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide;(E)-1-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile;4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile
CID 163482674
(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
CID 139372590
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 145041450
(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 122683971
(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 122682604
3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]prop-2-enamide
CID 175912283
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 167578800

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (CID 122682763) is (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is COCCNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C.
What is the InChIKey of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?
The InChIKey is PZVGUJHFFCCKEQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-29-23(18-25(19-27)34(31,32)28-12-15-33-2)10-11-26(29)22-7-6-21-17-24(9-8-20(21)16-22)30-13-4-3-5-14-30/h6-11,16-18,28H,3-5,12-15H2,1-2H3/b25-18+.
What are the key properties of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?
(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide has a molecular weight of 478.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is sourced from PubChem (CID 122682763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).