1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C15H22N4O4S3 — CID 91629449

IUPAC1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)s1
InChIInChI=1S/C15H22N4O4S3/c1-3-13-5-6-15(24-13)26(22,23)19-8-4-7-18(9-10-19)25(20,21)14-11-16-17(2)12-14/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyOMSMZOIGEYQVAA-UHFFFAOYSA-N
MW418.57 g/mol
LogP1.13
Rot. Bonds5

About 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 91629449) has the molecular formula C15H22N4O4S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID91629449
Molecular FormulaC15H22N4O4S3
Molecular Weight418.57 g/mol
Exact Mass418.08
IUPAC Name1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)s1
InChIInChI=1S/C15H22N4O4S3/c1-3-13-5-6-15(24-13)26(22,23)19-8-4-7-18(9-10-19)25(20,21)14-11-16-17(2)12-14/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyOMSMZOIGEYQVAA-UHFFFAOYSA-N
XLogP1.13
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 91629449) is 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is CCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is OMSMZOIGEYQVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S3/c1-3-13-5-6-15(24-13)26(22,23)19-8-4-7-18(9-10-19)25(20,21)14-11-16-17(2)12-14/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 418.57 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 91629449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).