5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine

C14H17N3O2S2 — CID 75442542

IUPAC5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(S(=O)(=O)N2CCCSc3ccccc32)cn1
InChIInChI=1S/C14H17N3O2S2/c1-2-16-11-12(10-15-16)21(18,19)17-8-5-9-20-14-7-4-3-6-13(14)17/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyNWZVDKYAOJMQIG-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.59
Rot. Bonds3

About 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine

5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 75442542) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID75442542
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(S(=O)(=O)N2CCCSc3ccccc32)cn1
InChIInChI=1S/C14H17N3O2S2/c1-2-16-11-12(10-15-16)21(18,19)17-8-5-9-20-14-7-4-3-6-13(14)17/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyNWZVDKYAOJMQIG-UHFFFAOYSA-N
XLogP2.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine (CID 75442542) is 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine is CCn1cc(S(=O)(=O)N2CCCSc3ccccc32)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is NWZVDKYAOJMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-2-16-11-12(10-15-16)21(18,19)17-8-5-9-20-14-7-4-3-6-13(14)17/h3-4,6-7,10-11H,2,5,8-9H2,1H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine?
5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 323.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 75442542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).