3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide

C20H31NO5S — CID 110631615

IUPAC3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)NCC2(CO)CCOCC2)cc1
InChIInChI=1S/C20H31NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(24,25)13-8-18(23)21-14-20(15-22)9-11-26-12-10-20/h4-7,22H,8-15H2,1-3H3,(H,21,23)
InChIKeyGNNPYPASLZIMFX-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.05
Rot. Bonds7

About 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide

3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide (PubChem CID 110631615) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
PubChem CID110631615
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)NCC2(CO)CCOCC2)cc1
InChIInChI=1S/C20H31NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(24,25)13-8-18(23)21-14-20(15-22)9-11-26-12-10-20/h4-7,22H,8-15H2,1-3H3,(H,21,23)
InChIKeyGNNPYPASLZIMFX-UHFFFAOYSA-N
XLogP2.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetamidophenyl)sulfonyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631466
3-(4-tert-butylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 110416896
3-(4-tert-butylphenyl)sulfonyl-N-(3-methylbutyl)propanamide
CID 110415591
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-morpholin-4-ylsulfonylpropanamide
CID 115455306
3-(4-bromophenyl)sulfonyl-N-(4-tert-butylphenyl)propanamide
CID 56603857
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 110410220
4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
CID 110310297
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 120890633
3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 110413051
4-(2-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
CID 110631700
4-(cyclopropylsulfamoyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 70769591
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 110416759

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide (CID 110631615) is 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide is CC(C)(C)c1ccc(S(=O)(=O)CCC(=O)NCC2(CO)CCOCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide?
The InChIKey is GNNPYPASLZIMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(24,25)13-8-18(23)21-14-20(15-22)9-11-26-12-10-20/h4-7,22H,8-15H2,1-3H3,(H,21,23).
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide?
3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide has a molecular weight of 397.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 110631615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).