N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine

C13H18ClFN2O3S — CID 81452348

IUPACN-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CCOCC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-2-16-9-10-7-11(8-12(15)13(10)14)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeySGWCQKGVVCLJNU-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.61
Rot. Bonds5

About N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine

N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine (PubChem CID 81452348) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
PubChem CID81452348
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC NameN-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CCOCC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-2-16-9-10-7-11(8-12(15)13(10)14)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeySGWCQKGVVCLJNU-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 81457130
4-chloro-3-(ethylaminomethyl)-N-morpholin-4-ylbenzenesulfonamide
CID 106075759
[2-chloro-3-fluoro-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]methanol
CID 81461813
4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
CID 81435742
(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanamine
CID 28716694
N-[2-(ethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 119973419
N-[(2-chlorophenyl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
CID 27656588
N-[2-(ethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide;hydrochloride
CID 119973418
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
CID 81450841
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
[4-(ethylaminomethyl)piperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119646595

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine (CID 81452348) is N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine is CCNCc1cc(S(=O)(=O)N2CCOCC2)cc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The InChIKey is SGWCQKGVVCLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-2-16-9-10-7-11(8-12(15)13(10)14)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3.
What are the key properties of N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine?
N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine has a molecular weight of 336.82 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine is sourced from PubChem (CID 81452348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).