4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide

C27H30N4O4S — CID 89236290

IUPAC4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C27H30N4O4S/c1-2-26(32)30-23-7-3-4-17-31(19-23)36(34,35)24-12-10-22(11-13-24)27(33)29-16-14-20-8-9-21-6-5-15-28-25(21)18-20/h2,5-6,8-13,15,18,23H,1,3-4,7,14,16-17,19H2,(H,29,33)(H,30,32)
InChIKeyRURFDYQBBCLUKZ-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.05
Rot. Bonds8

About 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide

4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide (PubChem CID 89236290) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide.

Molecular Properties

Compound Name4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
PubChem CID89236290
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C27H30N4O4S/c1-2-26(32)30-23-7-3-4-17-31(19-23)36(34,35)24-12-10-22(11-13-24)27(33)29-16-14-20-8-9-21-6-5-15-28-25(21)18-20/h2,5-6,8-13,15,18,23H,1,3-4,7,14,16-17,19H2,(H,29,33)(H,30,32)
InChIKeyRURFDYQBBCLUKZ-UHFFFAOYSA-N
XLogP3.05
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide with MolForge

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Related Compounds

4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide
CID 89238291
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237195
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968

Frequently Asked Questions

What is the IUPAC name of 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The IUPAC name of 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide (CID 89236290) is 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide.
What is the SMILES notation for 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The canonical SMILES for 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide is C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)C1.
What is the InChIKey of 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The InChIKey is RURFDYQBBCLUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-2-26(32)30-23-7-3-4-17-31(19-23)36(34,35)24-12-10-22(11-13-24)27(33)29-16-14-20-8-9-21-6-5-15-28-25(21)18-20/h2,5-6,8-13,15,18,23H,1,3-4,7,14,16-17,19H2,(H,29,33)(H,30,32).
What are the key properties of 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide has a molecular weight of 506.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide is sourced from PubChem (CID 89236290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).