N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide

C22H31FN2O5S — CID 18789985

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2F)C(C)C)cc1OC
InChIInChI=1S/C22H31FN2O5S/c1-16(2)25(11-10-17-6-8-21(28-3)22(14-17)29-4)12-13-30-20-9-7-18(15-19(20)23)24-31(5,26)27/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyHTISQVFKONNNQT-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.55
Rot. Bonds12

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide (PubChem CID 18789985) has the molecular formula C22H31FN2O5S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
PubChem CID18789985
Molecular FormulaC22H31FN2O5S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2F)C(C)C)cc1OC
InChIInChI=1S/C22H31FN2O5S/c1-16(2)25(11-10-17-6-8-21(28-3)22(14-17)29-4)12-13-30-20-9-7-18(15-19(20)23)24-31(5,26)27/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyHTISQVFKONNNQT-UHFFFAOYSA-N
XLogP3.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55357203
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethenyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 174401961
N-(4-butoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(methanesulfonamido)benzamide
CID 19855912
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]ethanesulfonamide
CID 112984101
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-5-(methanesulfonamido)-N-methylbenzamide
CID 43910210
N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine
CID 78047717
[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate
CID 70612631
2-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)ethanesulfonamide
CID 110673808
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-(3-amino-4-methoxyphenyl)methanesulfonamide
CID 10560665
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide (CID 18789985) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide is COc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2F)C(C)C)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The InChIKey is HTISQVFKONNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O5S/c1-16(2)25(11-10-17-6-8-21(28-3)22(14-17)29-4)12-13-30-20-9-7-18(15-19(20)23)24-31(5,26)27/h6-9,14-16,24H,10-13H2,1-5H3.
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 18789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).