N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide

C26H29NO2S — CID 129173148

IUPACN-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide
SMILESCc1ccccc1-c1ccccc1Sc1ccc(C(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C26H29NO2S/c1-18(16-20(3)28)17-27-26(29)21-12-14-22(15-13-21)30-25-11-7-6-10-24(25)23-9-5-4-8-19(23)2/h4-15,18,20,28H,16-17H2,1-3H3,(H,27,29)
InChIKeyKJWUBLXYYHUUDL-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.95
Rot. Bonds8

About N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide

N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide (PubChem CID 129173148) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide
PubChem CID129173148
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC NameN-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide
SMILESCc1ccccc1-c1ccccc1Sc1ccc(C(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C26H29NO2S/c1-18(16-20(3)28)17-27-26(29)21-12-14-22(15-13-21)30-25-11-7-6-10-24(25)23-9-5-4-8-19(23)2/h4-15,18,20,28H,16-17H2,1-3H3,(H,27,29)
InChIKeyKJWUBLXYYHUUDL-UHFFFAOYSA-N
XLogP5.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfanyl-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447030
4-fluoro-N-(4-hydroxy-2-methylpentyl)-3-methylbenzamide
CID 111447266
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
N-(4-hydroxy-2-methylpentyl)-3-methoxy-4-methylbenzamide
CID 111447086
4-(difluoromethoxy)-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447534
N-[2-[(4-hydroxy-2-methylpentyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 111662203
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
N-(4-hydroxy-2-methylpentyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111540039
N-(4-hydroxy-2-methylpentyl)furan-3-carboxamide
CID 111447081
N-(4-hydroxy-2-methylpentyl)-3-(2-methylphenyl)butanamide
CID 111447562
4-benzamido-3-methylbutanoic acid
CID 81064617
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide (CID 129173148) is N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide is Cc1ccccc1-c1ccccc1Sc1ccc(C(=O)NCC(C)CC(C)O)cc1.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide?
The InChIKey is KJWUBLXYYHUUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-18(16-20(3)28)17-27-26(29)21-12-14-22(15-13-21)30-25-11-7-6-10-24(25)23-9-5-4-8-19(23)2/h4-15,18,20,28H,16-17H2,1-3H3,(H,27,29).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide?
N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide has a molecular weight of 419.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-4-[2-(2-methylphenyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 129173148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).