4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide

C34H42N2O4S2 — CID 143734929

IUPAC4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
SMILESCC(C)(C)c1ccc(C(Sc2ccc(C(=O)NCCSO)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H42N2O4S2/c1-34(2,3)27-13-9-25(10-14-27)31(42-30-19-11-26(12-20-30)32(37)35-21-22-41-39)33(38)36-28-15-17-29(18-16-28)40-23-24-7-5-4-6-8-24/h9-20,24,31,39H,4-8,21-23H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyFLZKGPYURSVHQE-UHFFFAOYSA-N
MW606.85 g/mol
LogP8.35
Rot. Bonds12

About 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide

4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide (PubChem CID 143734929) has the molecular formula C34H42N2O4S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
PubChem CID143734929
Molecular FormulaC34H42N2O4S2
Molecular Weight606.85 g/mol
Exact Mass606.26
IUPAC Name4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
SMILESCC(C)(C)c1ccc(C(Sc2ccc(C(=O)NCCSO)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H42N2O4S2/c1-34(2,3)27-13-9-25(10-14-27)31(42-30-19-11-26(12-20-30)32(37)35-21-22-41-39)33(38)36-28-15-17-29(18-16-28)40-23-24-7-5-4-6-8-24/h9-20,24,31,39H,4-8,21-23H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyFLZKGPYURSVHQE-UHFFFAOYSA-N
XLogP8.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
CID 158759634
O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
CID 87418528
2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
CID 87418018
N-[4-(2-cyclohexylethoxy)phenyl]-4-propan-2-ylbenzamide
CID 17177481
4-(cyclopropylmethoxy)-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111461405
4-(cyclohexylmethoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448595
N-(3-amino-2-methylpropyl)-4-(cyclohexylmethoxy)benzamide;hydrochloride
CID 119996180
4-(cyclohexylmethoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120943780
N-[2-[(4-tert-butylphenyl)carbamoylamino]ethyl]-4-(cyclopentanecarbonylamino)benzamide
CID 121063342
N-(cyclohexylmethyl)-4-propan-2-ylsulfanylbenzamide
CID 55835118
4-(cyclohexylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537467
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide?
The IUPAC name of 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide (CID 143734929) is 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide is CC(C)(C)c1ccc(C(Sc2ccc(C(=O)NCCSO)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide?
The InChIKey is FLZKGPYURSVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4S2/c1-34(2,3)27-13-9-25(10-14-27)31(42-30-19-11-26(12-20-30)32(37)35-21-22-41-39)33(38)36-28-15-17-29(18-16-28)40-23-24-7-5-4-6-8-24/h9-20,24,31,39H,4-8,21-23H2,1-3H3,(H,35,37)(H,36,38).
What are the key properties of 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide?
4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide has a molecular weight of 606.85 g/mol, XLogP of 8.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide is sourced from PubChem (CID 143734929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).