1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one

C18H29N3O3S — CID 10642745

IUPAC1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
SMILESCCCCN1CN(CCCC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H29N3O3S/c1-4-6-12-19-14-20(13-7-5-2)18(22)21(15-19)25(23,24)17-10-8-16(3)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyDYWFIVORTAWAMR-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.24
Rot. Bonds8

About 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one

1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one (PubChem CID 10642745) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
PubChem CID10642745
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
SMILESCCCCN1CN(CCCC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H29N3O3S/c1-4-6-12-19-14-20(13-7-5-2)18(22)21(15-19)25(23,24)17-10-8-16(3)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyDYWFIVORTAWAMR-UHFFFAOYSA-N
XLogP3.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
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(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
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1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
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1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
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1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
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4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
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(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
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Frequently Asked Questions

What is the IUPAC name of 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one?
The IUPAC name of 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one (CID 10642745) is 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one is CCCCN1CN(CCCC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one?
The InChIKey is DYWFIVORTAWAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-6-12-19-14-20(13-7-5-2)18(22)21(15-19)25(23,24)17-10-8-16(3)9-11-17/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one?
1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one has a molecular weight of 367.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 10642745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).