N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline

C18H27N3O4S2 — CID 133477638

IUPACN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C18H27N3O4S2/c1-12(15-11-21(18(3,4)5)20-13(15)2)19-16-9-8-14(26(6,22)23)10-17(16)27(7,24)25/h8-12,19H,1-7H3
InChIKeyZWYJELGLPXKJDR-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.93
Rot. Bonds5

About N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline

N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 133477638) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID133477638
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C18H27N3O4S2/c1-12(15-11-21(18(3,4)5)20-13(15)2)19-16-9-8-14(26(6,22)23)10-17(16)27(7,24)25/h8-12,19H,1-7H3
InChIKeyZWYJELGLPXKJDR-UHFFFAOYSA-N
XLogP2.93
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline (CID 133477638) is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline is Cc1nn(C(C)(C)C)cc1C(C)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is ZWYJELGLPXKJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-12(15-11-21(18(3,4)5)20-13(15)2)19-16-9-8-14(26(6,22)23)10-17(16)27(7,24)25/h8-12,19H,1-7H3.
What are the key properties of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline?
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 413.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133477638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).