(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C19H28N2O3S2 — CID 52894474

IUPAC(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O3S2/c1-25-14-12-18(19(22)20-17-10-6-3-7-11-17)21-26(23,24)15-13-16-8-4-2-5-9-16/h2,4-5,8-9,13,15,17-18,21H,3,6-7,10-12,14H2,1H3,(H,20,22)/b15-13+/t18-/m0/s1
InChIKeyKZWKQNZOTCLVIZ-DUVHGLKDSA-N
MW396.58 g/mol
LogP3.15
Rot. Bonds9

About (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 52894474) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID52894474
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Name(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O3S2/c1-25-14-12-18(19(22)20-17-10-6-3-7-11-17)21-26(23,24)15-13-16-8-4-2-5-9-16/h2,4-5,8-9,13,15,17-18,21H,3,6-7,10-12,14H2,1H3,(H,20,22)/b15-13+/t18-/m0/s1
InChIKeyKZWKQNZOTCLVIZ-DUVHGLKDSA-N
XLogP3.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 52894474) is (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is KZWKQNZOTCLVIZ-DUVHGLKDSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c1-25-14-12-18(19(22)20-17-10-6-3-7-11-17)21-26(23,24)15-13-16-8-4-2-5-9-16/h2,4-5,8-9,13,15,17-18,21H,3,6-7,10-12,14H2,1H3,(H,20,22)/b15-13+/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 396.58 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 52894474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).