N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide

C21H28N4O3S2 — CID 46304715

IUPACN-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S2/c1-3-19(29-20-13-15(2)22-14-23-20)21(26)24-16-9-11-18(12-10-16)30(27,28)25-17-7-5-4-6-8-17/h9-14,17,19,25H,3-8H2,1-2H3,(H,24,26)
InChIKeyRSRORKDXYHRMMO-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.91
Rot. Bonds8

About N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide

N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304715) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304715
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC NameN-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S2/c1-3-19(29-20-13-15(2)22-14-23-20)21(26)24-16-9-11-18(12-10-16)30(27,28)25-17-7-5-4-6-8-17/h9-14,17,19,25H,3-8H2,1-2H3,(H,24,26)
InChIKeyRSRORKDXYHRMMO-UHFFFAOYSA-N
XLogP3.91
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-methylpropylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304710
N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
N-(3,5-dichlorophenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304688
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25043701
2,2-dichloro-N-[4-(cyclohexylsulfamoyl)phenyl]acetamide
CID 2228727
N-[4-(cyclohexylsulfamoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 43911307
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(2-methylphenyl)acetamide
CID 17109452
(2S)-N-[4-(cyclopentylsulfamoyl)phenyl]-2-methoxypropanamide
CID 124730678
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304930
(2S)-N-[4-(cyclopentylsulfamoyl)phenyl]-3-methoxy-2-methylpropanamide
CID 124843343
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)butanamide
CID 46304677
N-cyclooctyl-4-(ethylamino)benzenesulfonamide
CID 62150101

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (CID 46304715) is N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is RSRORKDXYHRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-3-19(29-20-13-15(2)22-14-23-20)21(26)24-16-9-11-18(12-10-16)30(27,28)25-17-7-5-4-6-8-17/h9-14,17,19,25H,3-8H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 448.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).