2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H33FN2O3S2 — CID 5057147

IUPAC2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CCCCC1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C29H33FN2O3S2/c1-23-16-18-36-28(23)21-31(20-25-12-14-26(30)15-13-25)29(33)22-32(27-10-6-3-7-11-27)37(34,35)19-17-24-8-4-2-5-9-24/h2,4-5,8-9,12-19,27H,3,6-7,10-11,20-22H2,1H3
InChIKeyQKHMLDFLUQOYJD-UHFFFAOYSA-N
MW540.73 g/mol
LogP6.36
Rot. Bonds10

About 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5057147) has the molecular formula C29H33FN2O3S2 and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5057147
Molecular FormulaC29H33FN2O3S2
Molecular Weight540.73 g/mol
Exact Mass540.19
IUPAC Name2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CCCCC1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C29H33FN2O3S2/c1-23-16-18-36-28(23)21-31(20-25-12-14-26(30)15-13-25)29(33)22-32(27-10-6-3-7-11-27)37(34,35)19-17-24-8-4-2-5-9-24/h2,4-5,8-9,12-19,27H,3,6-7,10-11,20-22H2,1H3
InChIKeyQKHMLDFLUQOYJD-UHFFFAOYSA-N
XLogP6.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5128751
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 1028646
N-benzyl-2-[cyclopropyl(2-phenylethenylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4566631
N-benzyl-2-[2-methoxyethyl(2-phenylethenylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4534896
2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4574944
2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5107563
2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4148589
2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5075384
2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031220
2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5091198
2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4578381
2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3311643

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5057147) is 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CCCCC1)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is QKHMLDFLUQOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3S2/c1-23-16-18-36-28(23)21-31(20-25-12-14-26(30)15-13-25)29(33)22-32(27-10-6-3-7-11-27)37(34,35)19-17-24-8-4-2-5-9-24/h2,4-5,8-9,12-19,27H,3,6-7,10-11,20-22H2,1H3.
What are the key properties of 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 540.73 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5057147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).