N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide

C20H23N3O4S — CID 89236222

IUPACN-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C20H23N3O4S/c1-2-19(24)22-16-8-6-7-13-23(15-16)28(25,26)18-11-12-20(21-14-18)27-17-9-4-3-5-10-17/h2-5,9-12,14,16H,1,6-8,13,15H2,(H,22,24)
InChIKeyVUSJETPTPVHGPQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.72
Rot. Bonds6

About N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide

N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide (PubChem CID 89236222) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
PubChem CID89236222
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C20H23N3O4S/c1-2-19(24)22-16-8-6-7-13-23(15-16)28(25,26)18-11-12-20(21-14-18)27-17-9-4-3-5-10-17/h2-5,9-12,14,16H,1,6-8,13,15H2,(H,22,24)
InChIKeyVUSJETPTPVHGPQ-UHFFFAOYSA-N
XLogP2.72
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236153
N-[1-[(6-phenyl-3-pyridinyl)sulfonyl]azetidin-3-yl]prop-2-enamide
CID 89237229
N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
CID 89238663
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89236149
N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376
N-[[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89236736

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide (CID 89236222) is N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide is C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)C1.
What is the InChIKey of N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The InChIKey is VUSJETPTPVHGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-19(24)22-16-8-6-7-13-23(15-16)28(25,26)18-11-12-20(21-14-18)27-17-9-4-3-5-10-17/h2-5,9-12,14,16H,1,6-8,13,15H2,(H,22,24).
What are the key properties of N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide has a molecular weight of 401.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 89236222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).