N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide

C14H21NO4S2 — CID 103800664

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCSCCCO
InChIInChI=1S/C14H21NO4S2/c1-11-4-5-12(21(2,18)19)10-13(11)14(17)15-6-9-20-8-3-7-16/h4-5,10,16H,3,6-9H2,1-2H3,(H,15,17)
InChIKeyKHDOQUCMDYTIGZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.24
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 103800664) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID103800664
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCSCCCO
InChIInChI=1S/C14H21NO4S2/c1-11-4-5-12(21(2,18)19)10-13(11)14(17)15-6-9-20-8-3-7-16/h4-5,10,16H,3,6-9H2,1-2H3,(H,15,17)
InChIKeyKHDOQUCMDYTIGZ-UHFFFAOYSA-N
XLogP1.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
2-methyl-N-[3-(methylamino)propyl]-5-methylsulfonylbenzamide;hydrochloride
CID 119432199
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
CID 106308543
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide (CID 103800664) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is KHDOQUCMDYTIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-11-4-5-12(21(2,18)19)10-13(11)14(17)15-6-9-20-8-3-7-16/h4-5,10,16H,3,6-9H2,1-2H3,(H,15,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 331.46 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 103800664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).