[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine

C16H18ClNO2S — CID 102670575

IUPAC[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1ccc(C)c(S(=O)(=O)Cc2ccc(CN)cc2Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-3-4-12(2)16(7-11)21(19,20)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyDEPUZYBKQIVRPN-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.39
Rot. Bonds4

About [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine

[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine (PubChem CID 102670575) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
PubChem CID102670575
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1ccc(C)c(S(=O)(=O)Cc2ccc(CN)cc2Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-3-4-12(2)16(7-11)21(19,20)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyDEPUZYBKQIVRPN-UHFFFAOYSA-N
XLogP3.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-[(2,4-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670576
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
[3-chloro-4-(propan-2-ylsulfonylmethyl)phenyl]methanamine
CID 102670600
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670623
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
[3-chloro-4-(propylsulfonylmethyl)phenyl]methanamine
CID 102670591
4-[(2,5-dimethylphenyl)sulfonylmethyl]pyridine
CID 91652487
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
CID 102670663
[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine
CID 102670604

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine (CID 102670575) is [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine is Cc1ccc(C)c(S(=O)(=O)Cc2ccc(CN)cc2Cl)c1.
What is the InChIKey of [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine?
The InChIKey is DEPUZYBKQIVRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11-3-4-12(2)16(7-11)21(19,20)10-14-6-5-13(9-18)8-15(14)17/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine?
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine has a molecular weight of 323.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 102670575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).