N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline

C19H29NO4S2 — CID 133306325

IUPACN-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NC(C2CCCC2)C2CCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H29NO4S2/c1-25(21,22)16-11-12-17(18(13-16)26(2,23)24)20-19(14-7-3-4-8-14)15-9-5-6-10-15/h11-15,19-20H,3-10H2,1-2H3
InChIKeyJZSSKWCFTQAVFU-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.65
Rot. Bonds6

About N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline

N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline (PubChem CID 133306325) has the molecular formula C19H29NO4S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline
PubChem CID133306325
Molecular FormulaC19H29NO4S2
Molecular Weight399.58 g/mol
Exact Mass399.15
IUPAC NameN-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NC(C2CCCC2)C2CCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H29NO4S2/c1-25(21,22)16-11-12-17(18(13-16)26(2,23)24)20-19(14-7-3-4-8-14)15-9-5-6-10-15/h11-15,19-20H,3-10H2,1-2H3
InChIKeyJZSSKWCFTQAVFU-UHFFFAOYSA-N
XLogP3.65
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(dicyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685167
N-[2,4-bis(methylsulfonyl)phenyl]-1-methylpiperidin-4-amine
CID 51074560
N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516
(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
N-(1-cyclopentylethyl)-2-methylsulfonylaniline
CID 62631561
N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 17420233
2-chloro-N-cyclohexyl-5-methylsulfonylaniline
CID 43682135
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133312059
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
(4R)-4-[2,4-bis(methylsulfonyl)anilino]-1-propan-2-ylpyrrolidin-2-one
CID 52864052
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
2-chloro-5-methylsulfonyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63426890

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline (CID 133306325) is N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NC(C2CCCC2)C2CCCC2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline?
The InChIKey is JZSSKWCFTQAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S2/c1-25(21,22)16-11-12-17(18(13-16)26(2,23)24)20-19(14-7-3-4-8-14)15-9-5-6-10-15/h11-15,19-20H,3-10H2,1-2H3.
What are the key properties of N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline?
N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline has a molecular weight of 399.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133306325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).