(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide

C20H44N2O4S2 — CID 146435328

IUPAC(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)CCC(C)(C)S(=O)(=O)N[C@H](C)C(C)(C)C
InChIInChI=1S/C20H44N2O4S2/c1-15(17(3,4)5)21-28(25,26)20(11,12)14-13-19(9,10)16(2)22-27(23,24)18(6,7)8/h15-16,21-22H,13-14H2,1-12H3/t15-,16+/m1/s1
InChIKeyXCZQASWWJHLUQU-CVEARBPZSA-N
MW440.72 g/mol
LogP4.03
Rot. Bonds9

About (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide

(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide (PubChem CID 146435328) has the molecular formula C20H44N2O4S2 and a molecular weight of 440.72 g/mol. Its IUPAC name is (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide.

Molecular Properties

Compound Name(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide
PubChem CID146435328
Molecular FormulaC20H44N2O4S2
Molecular Weight440.72 g/mol
Exact Mass440.27
IUPAC Name(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide
SMILESC[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)CCC(C)(C)S(=O)(=O)N[C@H](C)C(C)(C)C
InChIInChI=1S/C20H44N2O4S2/c1-15(17(3,4)5)21-28(25,26)20(11,12)14-13-19(9,10)16(2)22-27(23,24)18(6,7)8/h15-16,21-22H,13-14H2,1-12H3/t15-,16+/m1/s1
InChIKeyXCZQASWWJHLUQU-CVEARBPZSA-N
XLogP4.03
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide?
The IUPAC name of (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide (CID 146435328) is (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide.
What is the SMILES notation for (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide?
The canonical SMILES for (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide is C[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)CCC(C)(C)S(=O)(=O)N[C@H](C)C(C)(C)C.
What is the InChIKey of (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide?
The InChIKey is XCZQASWWJHLUQU-CVEARBPZSA-N. The full InChI is InChI=1S/C20H44N2O4S2/c1-15(17(3,4)5)21-28(25,26)20(11,12)14-13-19(9,10)16(2)22-27(23,24)18(6,7)8/h15-16,21-22H,13-14H2,1-12H3/t15-,16+/m1/s1.
What are the key properties of (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide?
(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide has a molecular weight of 440.72 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide is sourced from PubChem (CID 146435328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).