N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide

C24H29N3O4S — CID 89236369

IUPACN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-2-23(28)26-21-9-6-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-14-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28)
InChIKeyHRWUWTRXFRHCGG-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.50
Rot. Bonds8

About N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide

N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide (PubChem CID 89236369) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
PubChem CID89236369
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-2-23(28)26-21-9-6-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-14-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28)
InChIKeyHRWUWTRXFRHCGG-UHFFFAOYSA-N
XLogP2.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
2-fluoro-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 86674087
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 109061005
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238910

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide (CID 89236369) is N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The InChIKey is HRWUWTRXFRHCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-23(28)26-21-9-6-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-14-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28).
What are the key properties of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).