1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane

C14H22N2O5S2 — CID 110799657

IUPAC1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1
InChIInChI=1S/C14H22N2O5S2/c1-3-22(17,18)15-9-6-10-16(12-11-15)23(19,20)14-8-5-4-7-13(14)21-2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyRUKKKGRLVOJGCQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.74
Rot. Bonds5

About 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane

1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 110799657) has the molecular formula C14H22N2O5S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID110799657
Molecular FormulaC14H22N2O5S2
Molecular Weight362.47 g/mol
Exact Mass362.10
IUPAC Name1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1
InChIInChI=1S/C14H22N2O5S2/c1-3-22(17,18)15-9-6-10-16(12-11-15)23(19,20)14-8-5-4-7-13(14)21-2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyRUKKKGRLVOJGCQ-UHFFFAOYSA-N
XLogP0.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797287
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24852724
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
hydron;1-(2-methoxyphenyl)sulfonylpiperazine;chloride
CID 51066589
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335122
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110818318
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410
(1S,3R)-3-ethoxy-7-(2-methoxyphenyl)sulfonyl-7-azaspiro[3.5]nonan-1-ol
CID 133130616

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane (CID 110799657) is 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane is CCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is RUKKKGRLVOJGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S2/c1-3-22(17,18)15-9-6-10-16(12-11-15)23(19,20)14-8-5-4-7-13(14)21-2/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 362.47 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 110799657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).