1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone

C20H31N3O4S — CID 7332979

IUPAC1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)CN3CCOCC3)[C@@H]2C(C)C)cc1
InChIInChI=1S/C20H31N3O4S/c1-16(2)20-22(19(24)15-21-11-13-27-14-12-21)9-4-10-23(20)28(25,26)18-7-5-17(3)6-8-18/h5-8,16,20H,4,9-15H2,1-3H3/t20-/m0/s1
InChIKeyPVAXUUNOOPJVAZ-FQEVSTJZSA-N
MW409.55 g/mol
LogP1.53
Rot. Bonds5

About 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone

1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone (PubChem CID 7332979) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
PubChem CID7332979
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)CN3CCOCC3)[C@@H]2C(C)C)cc1
InChIInChI=1S/C20H31N3O4S/c1-16(2)20-22(19(24)15-21-11-13-27-14-12-21)9-4-10-23(20)28(25,26)18-7-5-17(3)6-8-18/h5-8,16,20H,4,9-15H2,1-3H3/t20-/m0/s1
InChIKeyPVAXUUNOOPJVAZ-FQEVSTJZSA-N
XLogP1.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 3367402
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 4108930
1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-morpholin-4-ylethanone
CID 1015201
1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 124805816
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
(NZ)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]-4-methylbenzenesulfonamide
CID 6043418
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 2914583
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 4656786
(NZ)-N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 6177409
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone (CID 7332979) is 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CN3CCOCC3)[C@@H]2C(C)C)cc1.
What is the InChIKey of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is PVAXUUNOOPJVAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16(2)20-22(19(24)15-21-11-13-27-14-12-21)9-4-10-23(20)28(25,26)18-7-5-17(3)6-8-18/h5-8,16,20H,4,9-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone?
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 409.55 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 7332979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).