N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide

C33H41N3O4S — CID 42725327

IUPACN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)C1CCCCC1
InChIInChI=1S/C33H41N3O4S/c1-40-32-16-8-7-11-28(32)15-9-19-35(33(37)29-12-3-2-4-13-29)23-20-34-21-24-36(25-22-34)41(38,39)31-18-17-27-10-5-6-14-30(27)26-31/h5-11,14-18,26,29H,2-4,12-13,19-25H2,1H3/b15-9+
InChIKeyMMCRMJJELICYKB-OQLLNIDSSA-N
MW575.78 g/mol
LogP5.28
Rot. Bonds10

About N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide (PubChem CID 42725327) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
PubChem CID42725327
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)C1CCCCC1
InChIInChI=1S/C33H41N3O4S/c1-40-32-16-8-7-11-28(32)15-9-19-35(33(37)29-12-3-2-4-13-29)23-20-34-21-24-36(25-22-34)41(38,39)31-18-17-27-10-5-6-14-30(27)26-31/h5-11,14-18,26,29H,2-4,12-13,19-25H2,1H3/b15-9+
InChIKeyMMCRMJJELICYKB-OQLLNIDSSA-N
XLogP5.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 1061522
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 42725164
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide
CID 3568708
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 42725326
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42723964
2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide
CID 1061269
N-[(2,6-dimethoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 133159777
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26378756
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
CID 42725163
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
N-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide (CID 42725327) is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide is COc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)C1CCCCC1.
What is the InChIKey of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is MMCRMJJELICYKB-OQLLNIDSSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-40-32-16-8-7-11-28(32)15-9-19-35(33(37)29-12-3-2-4-13-29)23-20-34-21-24-36(25-22-34)41(38,39)31-18-17-27-10-5-6-14-30(27)26-31/h5-11,14-18,26,29H,2-4,12-13,19-25H2,1H3/b15-9+.
What are the key properties of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 575.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 42725327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).