N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide

C18H21NO3S — CID 126839834

IUPACN-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C18H21NO3S/c1-2-17(23-16-6-4-3-5-7-16)18(22)19-15-9-13(11-20)8-14(10-15)12-21/h3-10,17,20-21H,2,11-12H2,1H3,(H,19,22)
InChIKeyBCMUNGVLQAEKQO-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds7

About N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide

N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide (PubChem CID 126839834) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
PubChem CID126839834
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C18H21NO3S/c1-2-17(23-16-6-4-3-5-7-16)18(22)19-15-9-13(11-20)8-14(10-15)12-21/h3-10,17,20-21H,2,11-12H2,1H3,(H,19,22)
InChIKeyBCMUNGVLQAEKQO-UHFFFAOYSA-N
XLogP3.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-(4-chlorophenyl)sulfanyl-N-(3,5-dichlorophenyl)butanamide
CID 43905210
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750
(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide
CID 95979709
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide?
The IUPAC name of N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide (CID 126839834) is N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide?
The canonical SMILES for N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide?
The InChIKey is BCMUNGVLQAEKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-17(23-16-6-4-3-5-7-16)18(22)19-15-9-13(11-20)8-14(10-15)12-21/h3-10,17,20-21H,2,11-12H2,1H3,(H,19,22).
What are the key properties of N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide?
N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 126839834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).