N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide

C20H20Cl2F3N3O4S — CID 142345107

IUPACN-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNCC1CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C20H20Cl2F3N3O4S/c21-14-2-4-16(5-3-14)33(30,31)28(12-19(29)27-7-8-32-15(10-26)11-27)18-9-13(20(23,24)25)1-6-17(18)22/h1-6,9,15H,7-8,10-12,26H2
InChIKeyNTXHTEUTUMJNCE-UHFFFAOYSA-N
MW526.36 g/mol
LogP3.39
Rot. Bonds6

About N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 142345107) has the molecular formula C20H20Cl2F3N3O4S and a molecular weight of 526.36 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID142345107
Molecular FormulaC20H20Cl2F3N3O4S
Molecular Weight526.36 g/mol
Exact Mass525.05
IUPAC NameN-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNCC1CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C20H20Cl2F3N3O4S/c21-14-2-4-16(5-3-14)33(30,31)28(12-19(29)27-7-8-32-15(10-26)11-27)18-9-13(20(23,24)25)1-6-17(18)22/h1-6,9,15H,7-8,10-12,26H2
InChIKeyNTXHTEUTUMJNCE-UHFFFAOYSA-N
XLogP3.39
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 142344801
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
CID 142344926
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
CID 162607984
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 162607973
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1160808
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979
1-[(2S)-2-(aminomethyl)morpholin-4-yl]-2-(4-chlorophenoxy)ethanone
CID 42252620
2-[2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetic acid
CID 50893609
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
CID 142344669
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 142345107) is N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide is NCC1CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CCO1.
What is the InChIKey of N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is NTXHTEUTUMJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O4S/c21-14-2-4-16(5-3-14)33(30,31)28(12-19(29)27-7-8-32-15(10-26)11-27)18-9-13(20(23,24)25)1-6-17(18)22/h1-6,9,15H,7-8,10-12,26H2.
What are the key properties of N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 526.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142345107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).