N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide

C22H26Br2N2O3S — CID 94861140

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
SMILESC[C@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H26Br2N2O3S/c1-16(17-7-9-18(23)10-8-17)25-22(27)15-26(20-5-3-2-4-6-20)30(28,29)21-13-11-19(24)12-14-21/h7-14,16,20H,2-6,15H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyXGWFYIBKOOAEPF-INIZCTEOSA-N
MW558.34 g/mol
LogP5.41
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide (PubChem CID 94861140) has the molecular formula C22H26Br2N2O3S and a molecular weight of 558.34 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
PubChem CID94861140
Molecular FormulaC22H26Br2N2O3S
Molecular Weight558.34 g/mol
Exact Mass556.00
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
SMILESC[C@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H26Br2N2O3S/c1-16(17-7-9-18(23)10-8-17)25-22(27)15-26(20-5-3-2-4-6-20)30(28,29)21-13-11-19(24)12-14-21/h7-14,16,20H,2-6,15H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyXGWFYIBKOOAEPF-INIZCTEOSA-N
XLogP5.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28543890
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]acetamide
CID 94861484
2-[benzenesulfonyl(cyclohexyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 28543278
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 40554659
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 1342586
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43871755
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetamide
CID 28548561
2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401577
2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28548598
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871818
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 41263670

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide (CID 94861140) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide is C[C@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The InChIKey is XGWFYIBKOOAEPF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26Br2N2O3S/c1-16(17-7-9-18(23)10-8-17)25-22(27)15-26(20-5-3-2-4-6-20)30(28,29)21-13-11-19(24)12-14-21/h7-14,16,20H,2-6,15H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide has a molecular weight of 558.34 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide is sourced from PubChem (CID 94861140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).