N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide

C20H28N4O5S2 — CID 24803955

IUPACN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H28N4O5S2/c1-3-4-13-31(27,28)23-17-7-5-16(6-8-17)20-21-18(15-30(2,25)26)14-19(22-20)24-9-11-29-12-10-24/h5-8,14,23H,3-4,9-13,15H2,1-2H3
InChIKeyIODYMINXLCQENY-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.07
Rot. Bonds9

About N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide

N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide (PubChem CID 24803955) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
PubChem CID24803955
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC NameN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H28N4O5S2/c1-3-4-13-31(27,28)23-17-7-5-16(6-8-17)20-21-18(15-30(2,25)26)14-19(22-20)24-9-11-29-12-10-24/h5-8,14,23H,3-4,9-13,15H2,1-2H3
InChIKeyIODYMINXLCQENY-UHFFFAOYSA-N
XLogP2.07
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-(4-chlorophenyl)-1-(6-morpholin-4-yl-2-phenylpyrimidin-4-yl)methanesulfonamide
CID 69161181
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 70865129
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1476707
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone
CID 141179429
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
CID 59535912
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide (CID 24803955) is N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide?
The InChIKey is IODYMINXLCQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-3-4-13-31(27,28)23-17-7-5-16(6-8-17)20-21-18(15-30(2,25)26)14-19(22-20)24-9-11-29-12-10-24/h5-8,14,23H,3-4,9-13,15H2,1-2H3.
What are the key properties of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide?
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide has a molecular weight of 468.60 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 24803955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).