N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C25H29N3O5S — CID 75125064

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1OCC#N
InChIInChI=1S/C25H29N3O5S/c1-19-7-10-21(18-24(19)34(30,31)28-14-5-3-4-6-15-28)27-25(29)12-9-20-8-11-22(33-16-13-26)23(17-20)32-2/h7-12,17-18H,3-6,14-16H2,1-2H3,(H,27,29)
InChIKeyBIHZGLUZQZBWSF-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.12
Rot. Bonds8

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 75125064) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID75125064
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1OCC#N
InChIInChI=1S/C25H29N3O5S/c1-19-7-10-21(18-24(19)34(30,31)28-14-5-3-4-6-15-28)27-25(29)12-9-20-8-11-22(33-16-13-26)23(17-20)32-2/h7-12,17-18H,3-6,14-16H2,1-2H3,(H,27,29)
InChIKeyBIHZGLUZQZBWSF-UHFFFAOYSA-N
XLogP4.12
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24535255
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961562
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 6212937

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 75125064) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1OCC#N.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is BIHZGLUZQZBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-19-7-10-21(18-24(19)34(30,31)28-14-5-3-4-6-15-28)27-25(29)12-9-20-8-11-22(33-16-13-26)23(17-20)32-2/h7-12,17-18H,3-6,14-16H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 483.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 75125064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).