8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one

C14H29NO3S — CID 106736455

IUPAC8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one
SMILESCC(N)CCCC(C)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-11(7-6-8-12(2)15)13(16)9-10-19(17,18)14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyBTGXIOLRPSCSCE-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.31
Rot. Bonds8

About 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one

8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one (PubChem CID 106736455) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one.

Molecular Properties

Compound Name8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one
PubChem CID106736455
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one
SMILESCC(N)CCCC(C)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-11(7-6-8-12(2)15)13(16)9-10-19(17,18)14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyBTGXIOLRPSCSCE-UHFFFAOYSA-N
XLogP2.31
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one?
The IUPAC name of 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one (CID 106736455) is 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one.
What is the SMILES notation for 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one?
The canonical SMILES for 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one is CC(N)CCCC(C)C(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one?
The InChIKey is BTGXIOLRPSCSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-11(7-6-8-12(2)15)13(16)9-10-19(17,18)14(3,4)5/h11-12H,6-10,15H2,1-5H3.
What are the key properties of 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one?
8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one has a molecular weight of 291.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-tert-butylsulfonyl-4-methylnonan-3-one is sourced from PubChem (CID 106736455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).