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

C30H33N3O4S — CID 89237765

IUPACN-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C30H33N3O4S/c1-2-29(34)32-27-9-6-21-33(22-19-27)38(36,37)28-16-14-26(15-17-28)30(35)31-20-18-23-10-12-25(13-11-23)24-7-4-3-5-8-24/h2-5,7-8,10-17,27H,1,6,9,18-22H2,(H,31,35)(H,32,34)
InChIKeyNUQODUVXBLYBFG-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.17
Rot. Bonds9

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

N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide (PubChem CID 89237765) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
PubChem CID89237765
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC NameN-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C30H33N3O4S/c1-2-29(34)32-27-9-6-21-33(22-19-27)38(36,37)28-16-14-26(15-17-28)30(35)31-20-18-23-10-12-25(13-11-23)24-7-4-3-5-8-24/h2-5,7-8,10-17,27H,1,6,9,18-22H2,(H,31,35)(H,32,34)
InChIKeyNUQODUVXBLYBFG-UHFFFAOYSA-N
XLogP4.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.17
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-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
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-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238910
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
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-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide (CID 89237765) is N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
The InChIKey is NUQODUVXBLYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-2-29(34)32-27-9-6-21-33(22-19-27)38(36,37)28-16-14-26(15-17-28)30(35)31-20-18-23-10-12-25(13-11-23)24-7-4-3-5-8-24/h2-5,7-8,10-17,27H,1,6,9,18-22H2,(H,31,35)(H,32,34).
What are the key properties of N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide?
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide has a molecular weight of 531.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).