N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine

C21H22ClFN2O3S2 — CID 112811372

IUPACN-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
SMILESCOc1ccccc1CN(Cc1cccs1)S(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN2O3S2/c1-24(15-18-19(22)9-5-10-20(18)23)30(26,27)25(14-17-8-6-12-29-17)13-16-7-3-4-11-21(16)28-2/h3-12H,13-15H2,1-2H3
InChIKeySNSXTLAYMFGDKT-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.93
Rot. Bonds9

About N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine

N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 112811372) has the molecular formula C21H22ClFN2O3S2 and a molecular weight of 469.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
PubChem CID112811372
Molecular FormulaC21H22ClFN2O3S2
Molecular Weight469.00 g/mol
Exact Mass468.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
SMILESCOc1ccccc1CN(Cc1cccs1)S(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN2O3S2/c1-24(15-18-19(22)9-5-10-20(18)23)30(26,27)25(14-17-8-6-12-29-17)13-16-7-3-4-11-21(16)28-2/h3-12H,13-15H2,1-2H3
InChIKeySNSXTLAYMFGDKT-UHFFFAOYSA-N
XLogP4.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine (CID 112811372) is N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine is COc1ccccc1CN(Cc1cccs1)S(=O)(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is SNSXTLAYMFGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S2/c1-24(15-18-19(22)9-5-10-20(18)23)30(26,27)25(14-17-8-6-12-29-17)13-16-7-3-4-11-21(16)28-2/h3-12H,13-15H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine?
N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 469.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 112811372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).