3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide

C16H25NO3S — CID 13437007

IUPAC3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide
SMILESCc1ccc(S(=O)C(C(=O)N(C)C)C(O)CC(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-11(2)10-14(18)15(16(19)17(4)5)21(20)13-8-6-12(3)7-9-13/h6-9,11,14-15,18H,10H2,1-5H3
InChIKeyNKBAWXVERZCATB-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.97
Rot. Bonds6

About 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide

3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide (PubChem CID 13437007) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide.

Molecular Properties

Compound Name3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide
PubChem CID13437007
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide
SMILESCc1ccc(S(=O)C(C(=O)N(C)C)C(O)CC(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-11(2)10-14(18)15(16(19)17(4)5)21(20)13-8-6-12(3)7-9-13/h6-9,11,14-15,18H,10H2,1-5H3
InChIKeyNKBAWXVERZCATB-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide
CID 101366875
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(2S)-4-hydroxy-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
CID 23257276
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
CID 12696523
(3R,4S)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfinylhexanoic acid
CID 102510023

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide?
The IUPAC name of 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide (CID 13437007) is 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide.
What is the SMILES notation for 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide?
The canonical SMILES for 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide is Cc1ccc(S(=O)C(C(=O)N(C)C)C(O)CC(C)C)cc1.
What is the InChIKey of 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide?
The InChIKey is NKBAWXVERZCATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11(2)10-14(18)15(16(19)17(4)5)21(20)13-8-6-12(3)7-9-13/h6-9,11,14-15,18H,10H2,1-5H3.
What are the key properties of 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide?
3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide has a molecular weight of 311.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide is sourced from PubChem (CID 13437007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).