(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide

C29H32N2O3S — CID 108759486

IUPAC(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3S/c32-29(28(26-13-7-4-8-14-26)23-25-11-5-3-6-12-25)30-20-19-24-15-17-27(18-16-24)35(33,34)31-21-9-1-2-10-22-31/h3-8,11-18,23H,1-2,9-10,19-22H2,(H,30,32)/b28-23-
InChIKeyMOJZFIDAPCWKCP-NFFVHWSESA-N
MW488.65 g/mol
LogP5.15
Rot. Bonds8

About (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide

(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide (PubChem CID 108759486) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide
PubChem CID108759486
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3S/c32-29(28(26-13-7-4-8-14-26)23-25-11-5-3-6-12-25)30-20-19-24-15-17-27(18-16-24)35(33,34)31-21-9-1-2-10-22-31/h3-8,11-18,23H,1-2,9-10,19-22H2,(H,30,32)/b28-23-
InChIKeyMOJZFIDAPCWKCP-NFFVHWSESA-N
XLogP5.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide
CID 108759487
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
N'-(2-bromophenyl)-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30127041
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
(E)-3-(2-chlorophenyl)-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6518487
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
N'-butan-2-yl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 43888275
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide?
The IUPAC name of (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide (CID 108759486) is (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide is O=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C\c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide?
The InChIKey is MOJZFIDAPCWKCP-NFFVHWSESA-N. The full InChI is InChI=1S/C29H32N2O3S/c32-29(28(26-13-7-4-8-14-26)23-25-11-5-3-6-12-25)30-20-19-24-15-17-27(18-16-24)35(33,34)31-21-9-1-2-10-22-31/h3-8,11-18,23H,1-2,9-10,19-22H2,(H,30,32)/b28-23-.
What are the key properties of (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide?
(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide has a molecular weight of 488.65 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 108759486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).