N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide

C13H30N2O4S3 — CID 156566661

IUPACN-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)C(C)CCC(C)CNS(=O)(=O)C(C)S
InChIInChI=1S/C13H30N2O4S3/c1-6-11(3)15-21(16,17)12(4)8-7-10(2)9-14-22(18,19)13(5)20/h10-15,20H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1
InChIKeyMGJKCIBNZUXMAH-ZNOXQBFJSA-N
MW374.59 g/mol
LogP1.70
Rot. Bonds11

About N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide

N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide (PubChem CID 156566661) has the molecular formula C13H30N2O4S3 and a molecular weight of 374.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide
PubChem CID156566661
Molecular FormulaC13H30N2O4S3
Molecular Weight374.59 g/mol
Exact Mass374.14
IUPAC NameN-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)C(C)CCC(C)CNS(=O)(=O)C(C)S
InChIInChI=1S/C13H30N2O4S3/c1-6-11(3)15-21(16,17)12(4)8-7-10(2)9-14-22(18,19)13(5)20/h10-15,20H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1
InChIKeyMGJKCIBNZUXMAH-ZNOXQBFJSA-N
XLogP1.70
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11736625
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CID 21426679
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CID 57018256
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CID 57233988
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CID 60681192
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CID 61357014
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide (CID 156566661) is N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide is CC[C@H](C)NS(=O)(=O)C(C)CCC(C)CNS(=O)(=O)C(C)S.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide?
The InChIKey is MGJKCIBNZUXMAH-ZNOXQBFJSA-N. The full InChI is InChI=1S/C13H30N2O4S3/c1-6-11(3)15-21(16,17)12(4)8-7-10(2)9-14-22(18,19)13(5)20/h10-15,20H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide?
N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide has a molecular weight of 374.59 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-methyl-6-(1-sulfanylethylsulfonylamino)hexane-2-sulfonamide is sourced from PubChem (CID 156566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).