N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide

C16H23N3O2S — CID 100730001

IUPACN-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide
SMILESCCN(C[C@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23N3O2S/c1-3-18(12-14(2)11-17)22(20,21)19-10-6-9-15-7-4-5-8-16(15)13-19/h4-5,7-8,14H,3,6,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZACVJSPXWNIJSA-CQSZACIVSA-N
MW321.45 g/mol
LogP2.16
Rot. Bonds5

About N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide

N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide (PubChem CID 100730001) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide
PubChem CID100730001
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide
SMILESCCN(C[C@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23N3O2S/c1-3-18(12-14(2)11-17)22(20,21)19-10-6-9-15-7-4-5-8-16(15)13-19/h4-5,7-8,14H,3,6,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZACVJSPXWNIJSA-CQSZACIVSA-N
XLogP2.16
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide (CID 100730001) is N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide is CCN(C[C@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide?
The InChIKey is ZACVJSPXWNIJSA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-18(12-14(2)11-17)22(20,21)19-10-6-9-15-7-4-5-8-16(15)13-19/h4-5,7-8,14H,3,6,9-10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide?
N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-ethyl-1,3,4,5-tetrahydro-2-benzazepine-2-sulfonamide is sourced from PubChem (CID 100730001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).