N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

C26H32BrClN2O2S — CID 100564992

IUPACN-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H32BrClN2O2S/c1-19(26(32)29-23-9-3-2-4-10-23)30(18-20-7-5-8-21(27)17-20)25(31)11-6-16-33-24-14-12-22(28)13-15-24/h5,7-8,12-15,17,19,23H,2-4,6,9-11,16,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyQGDQQRZYJPTKRZ-IBGZPJMESA-N
MW551.98 g/mol
LogP6.84
Rot. Bonds10

About N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100564992) has the molecular formula C26H32BrClN2O2S and a molecular weight of 551.98 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100564992
Molecular FormulaC26H32BrClN2O2S
Molecular Weight551.98 g/mol
Exact Mass550.11
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H32BrClN2O2S/c1-19(26(32)29-23-9-3-2-4-10-23)30(18-20-7-5-8-21(27)17-20)25(31)11-6-16-33-24-14-12-22(28)13-15-24/h5,7-8,12-15,17,19,23H,2-4,6,9-11,16,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyQGDQQRZYJPTKRZ-IBGZPJMESA-N
XLogP6.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132615896
(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100548853
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133198777
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
N-[(3-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196173
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196774
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565404
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 100564992) is N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is QGDQQRZYJPTKRZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32BrClN2O2S/c1-19(26(32)29-23-9-3-2-4-10-23)30(18-20-7-5-8-21(27)17-20)25(31)11-6-16-33-24-14-12-22(28)13-15-24/h5,7-8,12-15,17,19,23H,2-4,6,9-11,16,18H2,1H3,(H,29,32)/t19-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 551.98 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100564992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).