N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide

C16H21N3O4S2 — CID 5068638

IUPACN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)nc(CSCCNS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H21N3O4S2/c1-12-4-6-13(7-5-12)25(20,21)17-8-9-24-11-14-18-15(22-2)10-16(19-14)23-3/h4-7,10,17H,8-9,11H2,1-3H3
InChIKeyDIHBANSURBUMNU-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.01
Rot. Bonds9

About N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 5068638) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID5068638
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)nc(CSCCNS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H21N3O4S2/c1-12-4-6-13(7-5-12)25(20,21)17-8-9-24-11-14-18-15(22-2)10-16(19-14)23-3/h4-7,10,17H,8-9,11H2,1-3H3
InChIKeyDIHBANSURBUMNU-UHFFFAOYSA-N
XLogP2.01
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 8813969
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(2-ethylsulfanylethyl)-3,4-dimethoxybenzenesulfonamide
CID 3376302
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide (CID 5068638) is N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide is COc1cc(OC)nc(CSCCNS(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is DIHBANSURBUMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-12-4-6-13(7-5-12)25(20,21)17-8-9-24-11-14-18-15(22-2)10-16(19-14)23-3/h4-7,10,17H,8-9,11H2,1-3H3.
What are the key properties of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 383.50 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5068638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).