1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane

C19H28N4O3S — CID 71790618

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C19H28N4O3S/c1-16-14-17(2)23(20-16)13-11-21-8-5-9-22(12-10-21)27(24,25)19-7-4-6-18(15-19)26-3/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyJHNPTKFHPHAQQO-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 71790618) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID71790618
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C19H28N4O3S/c1-16-14-17(2)23(20-16)13-11-21-8-5-9-22(12-10-21)27(24,25)19-7-4-6-18(15-19)26-3/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyJHNPTKFHPHAQQO-UHFFFAOYSA-N
XLogP1.91
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane (CID 71790618) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane is COc1cccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is JHNPTKFHPHAQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-16-14-17(2)23(20-16)13-11-21-8-5-9-22(12-10-21)27(24,25)19-7-4-6-18(15-19)26-3/h4,6-7,14-15H,5,8-13H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 392.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 71790618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).