N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide

C12H18ClNO2S2 — CID 1487278

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)(CNS(C)(=O)=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-12(2,9-14-18(3,15)16)17-8-10-4-6-11(13)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyYJPHVPQFYHZUIA-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.90
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide

N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide (PubChem CID 1487278) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide
PubChem CID1487278
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)(CNS(C)(=O)=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-12(2,9-14-18(3,15)16)17-8-10-4-6-11(13)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyYJPHVPQFYHZUIA-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide (CID 1487278) is N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide is CC(C)(CNS(C)(=O)=O)SCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide?
The InChIKey is YJPHVPQFYHZUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-12(2,9-14-18(3,15)16)17-8-10-4-6-11(13)7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide has a molecular weight of 307.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 1487278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).