N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide

C14H21N3O2S — CID 82251562

IUPACN-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccccc1C1=NCCCN1
InChIInChI=1S/C14H21N3O2S/c1-2-3-11-20(18,19)17-13-8-5-4-7-12(13)14-15-9-6-10-16-14/h4-5,7-8,17H,2-3,6,9-11H2,1H3,(H,15,16)
InChIKeyDBROLQLRWJQNCV-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.97
Rot. Bonds6

About N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide

N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide (PubChem CID 82251562) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide
PubChem CID82251562
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccccc1C1=NCCCN1
InChIInChI=1S/C14H21N3O2S/c1-2-3-11-20(18,19)17-13-8-5-4-7-12(13)14-15-9-6-10-16-14/h4-5,7-8,17H,2-3,6,9-11H2,1H3,(H,15,16)
InChIKeyDBROLQLRWJQNCV-UHFFFAOYSA-N
XLogP1.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
CID 82244461
N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
N-(2-methoxyphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82249227
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(2-cyanophenyl)butane-1-sulfonamide
CID 5065530
2-(butylsulfonylamino)benzamide
CID 17376030
N-[2-(2-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 173327955
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
2-(2-butoxyphenyl)-4,5-dihydro-1H-imidazole;hydrobromide
CID 131884841
N-[2-[1-(ethylamino)ethyl]phenyl]butane-1-sulfonamide
CID 43508199
2-[2-[(2-methylpropan-2-yl)oxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82242953

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide (CID 82251562) is N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccccc1C1=NCCCN1.
What is the InChIKey of N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide?
The InChIKey is DBROLQLRWJQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-11-20(18,19)17-13-8-5-4-7-12(13)14-15-9-6-10-16-14/h4-5,7-8,17H,2-3,6,9-11H2,1H3,(H,15,16).
What are the key properties of N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide?
N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 82251562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).