[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine

C14H13BrFNO2S — CID 64696775

IUPAC[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(CS(=O)(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-12-3-5-13(6-4-12)20(18,19)9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2
InChIKeyVQQYIMSYEPXNRD-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.02
Rot. Bonds4

About [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine

[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine (PubChem CID 64696775) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
PubChem CID64696775
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(CS(=O)(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-12-3-5-13(6-4-12)20(18,19)9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2
InChIKeyVQQYIMSYEPXNRD-UHFFFAOYSA-N
XLogP3.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
CID 64696756
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 81183627
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486162
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
4-(aminomethyl)-N-(2,5-dibromophenyl)-2-fluorobenzenesulfonamide
CID 106007285
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
[2-[(4-chlorophenyl)sulfonylmethyl]-4-fluorophenyl]methanamine
CID 64763606

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine?
The IUPAC name of [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine (CID 64696775) is [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine?
The canonical SMILES for [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine is NCc1ccc(CS(=O)(=O)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine?
The InChIKey is VQQYIMSYEPXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-12-3-5-13(6-4-12)20(18,19)9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2.
What are the key properties of [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine?
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine has a molecular weight of 358.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine is sourced from PubChem (CID 64696775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).