(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide

C24H33N3O4S — CID 125072410

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H33N3O4S/c1-18-8-9-23(14-19(18)2)27(32(4,29)30)20(3)24(28)25-16-21-6-5-7-22(15-21)17-26-10-12-31-13-11-26/h5-9,14-15,20H,10-13,16-17H2,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyBFKLPZMSHOYCSJ-HXUWFJFHSA-N
MW459.61 g/mol
LogP2.61
Rot. Bonds8

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide (PubChem CID 125072410) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
PubChem CID125072410
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H33N3O4S/c1-18-8-9-23(14-19(18)2)27(32(4,29)30)20(3)24(28)25-16-21-6-5-7-22(15-21)17-26-10-12-31-13-11-26/h5-9,14-15,20H,10-13,16-17H2,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyBFKLPZMSHOYCSJ-HXUWFJFHSA-N
XLogP2.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190492
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190418
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190493
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190417
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190415
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
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide (CID 125072410) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide is Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is BFKLPZMSHOYCSJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-18-8-9-23(14-19(18)2)27(32(4,29)30)20(3)24(28)25-16-21-6-5-7-22(15-21)17-26-10-12-31-13-11-26/h5-9,14-15,20H,10-13,16-17H2,1-4H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 459.61 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 125072410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).