N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide

C25H29FN2O4S — CID 68549012

IUPACN-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
SMILESCCc1ccc(Oc2ccc(N(CCCN)S(C)(=O)=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C25H29FN2O4S/c1-3-19-10-12-24(25(16-19)31-18-20-8-5-4-6-9-20)32-23-13-11-21(17-22(23)26)28(15-7-14-27)33(2,29)30/h4-6,8-13,16-17H,3,7,14-15,18,27H2,1-2H3
InChIKeyFGGWVPFWYQQCQB-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.87
Rot. Bonds11

About N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide

N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide (PubChem CID 68549012) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
PubChem CID68549012
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC NameN-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
SMILESCCc1ccc(Oc2ccc(N(CCCN)S(C)(=O)=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C25H29FN2O4S/c1-3-19-10-12-24(25(16-19)31-18-20-8-5-4-6-9-20)32-23-13-11-21(17-22(23)26)28(15-7-14-27)33(2,29)30/h4-6,8-13,16-17H,3,7,14-15,18,27H2,1-2H3
InChIKeyFGGWVPFWYQQCQB-UHFFFAOYSA-N
XLogP4.87
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
CID 59191220
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
CID 159581179
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
CID 143582818
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
CID 24806422
[4-(3-fluoro-4-phenylmethoxyphenoxy)phenyl]methanamine
CID 143961012
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 53287913
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043
N-benzyl-3-(3,4-difluoro-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113147230

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide (CID 68549012) is N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide is CCc1ccc(Oc2ccc(N(CCCN)S(C)(=O)=O)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide?
The InChIKey is FGGWVPFWYQQCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-3-19-10-12-24(25(16-19)31-18-20-8-5-4-6-9-20)32-23-13-11-21(17-22(23)26)28(15-7-14-27)33(2,29)30/h4-6,8-13,16-17H,3,7,14-15,18,27H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide?
N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide has a molecular weight of 472.58 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 68549012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).