(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile

C16H23N3O2S — CID 124852723

IUPAC(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile
SMILESC/C(=C\c1ccccc1)CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N
InChIInChI=1S/C16H23N3O2S/c1-14(12-16-8-6-5-7-9-16)13-18(3)22(20,21)19(4)15(2)10-11-17/h5-9,12,15H,10,13H2,1-4H3/b14-12+/t15-/m0/s1
InChIKeyVHNXSPDVUYDPKQ-ZQHYZAEZSA-N
MW321.45 g/mol
LogP2.50
Rot. Bonds7

About (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile

(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile (PubChem CID 124852723) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile
PubChem CID124852723
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile
SMILESC/C(=C\c1ccccc1)CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N
InChIInChI=1S/C16H23N3O2S/c1-14(12-16-8-6-5-7-9-16)13-18(3)22(20,21)19(4)15(2)10-11-17/h5-9,12,15H,10,13H2,1-4H3/b14-12+/t15-/m0/s1
InChIKeyVHNXSPDVUYDPKQ-ZQHYZAEZSA-N
XLogP2.50
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile?
The IUPAC name of (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile (CID 124852723) is (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile.
What is the SMILES notation for (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile?
The canonical SMILES for (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile is C/C(=C\c1ccccc1)CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N.
What is the InChIKey of (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile?
The InChIKey is VHNXSPDVUYDPKQ-ZQHYZAEZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-14(12-16-8-6-5-7-9-16)13-18(3)22(20,21)19(4)15(2)10-11-17/h5-9,12,15H,10,13H2,1-4H3/b14-12+/t15-/m0/s1.
What are the key properties of (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile?
(3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile has a molecular weight of 321.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]sulfamoyl]amino]butanenitrile is sourced from PubChem (CID 124852723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).