N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C19H23NO4S2 — CID 133431004

IUPACN-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC1CCc2ccccc2C1Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C19H23NO4S2/c1-13-8-9-14-6-4-5-7-16(14)19(13)20-17-11-10-15(25(2,21)22)12-18(17)26(3,23)24/h4-7,10-13,19-20H,8-9H2,1-3H3
InChIKeyCKOJEEBEEDBABP-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.23
Rot. Bonds4

About N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 133431004) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID133431004
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC NameN-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC1CCc2ccccc2C1Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C19H23NO4S2/c1-13-8-9-14-6-4-5-7-16(14)19(13)20-17-11-10-15(25(2,21)22)12-18(17)26(3,23)24/h4-7,10-13,19-20H,8-9H2,1-3H3
InChIKeyCKOJEEBEEDBABP-UHFFFAOYSA-N
XLogP3.23
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 133431004) is N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CC1CCc2ccccc2C1Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is CKOJEEBEEDBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-13-8-9-14-6-4-5-7-16(14)19(13)20-17-11-10-15(25(2,21)22)12-18(17)26(3,23)24/h4-7,10-13,19-20H,8-9H2,1-3H3.
What are the key properties of N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 393.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 133431004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).