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

C15H19N3O2S2 — CID 84584380

IUPAC5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(S(=O)(=O)N2CCC(C)Sc3ccccc32)cn1
InChIInChI=1S/C15H19N3O2S2/c1-3-17-11-13(10-16-17)22(19,20)18-9-8-12(2)21-15-7-5-4-6-14(15)18/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyNFUWWLCZGVKRBP-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.98
Rot. Bonds3

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

5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 84584380) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID84584380
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(S(=O)(=O)N2CCC(C)Sc3ccccc32)cn1
InChIInChI=1S/C15H19N3O2S2/c1-3-17-11-13(10-16-17)22(19,20)18-9-8-12(2)21-15-7-5-4-6-14(15)18/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyNFUWWLCZGVKRBP-UHFFFAOYSA-N
XLogP2.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.98
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-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine (CID 84584380) is 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine is CCn1cc(S(=O)(=O)N2CCC(C)Sc3ccccc32)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is NFUWWLCZGVKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-3-17-11-13(10-16-17)22(19,20)18-9-8-12(2)21-15-7-5-4-6-14(15)18/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine?
5-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 337.47 g/mol, XLogP of 2.98, 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-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 84584380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).