N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine

C13H27NO4S2 — CID 138577819

IUPACN-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine
SMILESCC(C)(C)S(=O)(=O)CCNCC(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C13H27NO4S2/c1-12(2,3)19(15,16)9-8-14-10-13(4,5)20(17,18)11-6-7-11/h11,14H,6-10H2,1-5H3
InChIKeyDDXRNEMLYFUQQB-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.15
Rot. Bonds7

About N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine

N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine (PubChem CID 138577819) has the molecular formula C13H27NO4S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine
PubChem CID138577819
Molecular FormulaC13H27NO4S2
Molecular Weight325.50 g/mol
Exact Mass325.14
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine
SMILESCC(C)(C)S(=O)(=O)CCNCC(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C13H27NO4S2/c1-12(2,3)19(15,16)9-8-14-10-13(4,5)20(17,18)11-6-7-11/h11,14H,6-10H2,1-5H3
InChIKeyDDXRNEMLYFUQQB-UHFFFAOYSA-N
XLogP1.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine (CID 138577819) is N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine is CC(C)(C)S(=O)(=O)CCNCC(C)(C)S(=O)(=O)C1CC1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine?
The InChIKey is DDXRNEMLYFUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S2/c1-12(2,3)19(15,16)9-8-14-10-13(4,5)20(17,18)11-6-7-11/h11,14H,6-10H2,1-5H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine?
N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine has a molecular weight of 325.50 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-cyclopropylsulfonyl-2-methylpropan-1-amine is sourced from PubChem (CID 138577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).