2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline

C13H14ClNO2S2 — CID 43682106

IUPAC2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H14ClNO2S2/c1-9-5-6-18-13(9)8-15-12-7-10(19(2,16)17)3-4-11(12)14/h3-7,15H,8H2,1-2H3
InChIKeyUZKCPHCDXONZTO-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline

2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 43682106) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID43682106
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Name2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H14ClNO2S2/c1-9-5-6-18-13(9)8-15-12-7-10(19(2,16)17)3-4-11(12)14/h3-7,15H,8H2,1-2H3
InChIKeyUZKCPHCDXONZTO-UHFFFAOYSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 81311269
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 43682106) is 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1CNc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is UZKCPHCDXONZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-9-5-6-18-13(9)8-15-12-7-10(19(2,16)17)3-4-11(12)14/h3-7,15H,8H2,1-2H3.
What are the key properties of 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline?
2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 315.85 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43682106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).