2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide

C23H30ClN3O5S — CID 133190418

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O5S/c1-17(27(33(3,29)30)20-7-8-22(31-2)21(24)14-20)23(28)25-15-18-5-4-6-19(13-18)16-26-9-11-32-12-10-26/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,25,28)
InChIKeyJKOGUROGWFKOSI-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.65
Rot. Bonds9

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133190418) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
PubChem CID133190418
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O5S/c1-17(27(33(3,29)30)20-7-8-22(31-2)21(24)14-20)23(28)25-15-18-5-4-6-19(13-18)16-26-9-11-32-12-10-26/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,25,28)
InChIKeyJKOGUROGWFKOSI-UHFFFAOYSA-N
XLogP2.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190492
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190493
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133204189
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190415
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190417
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99971461
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide (CID 133190418) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide is COc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is JKOGUROGWFKOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-17(27(33(3,29)30)20-7-8-22(31-2)21(24)14-20)23(28)25-15-18-5-4-6-19(13-18)16-26-9-11-32-12-10-26/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 496.03 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133190418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).