ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate

C18H26N2O4S — CID 110799195

IUPACethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(21)19-10-5-11-20(13-12-19)25(22,23)17-9-8-15-6-3-4-7-16(15)14-17/h8-9,14H,2-7,10-13H2,1H3
InChIKeySNLFMPWKNNFFND-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.42
Rot. Bonds3

About ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110799195) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
PubChem CID110799195
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(21)19-10-5-11-20(13-12-19)25(22,23)17-9-8-15-6-3-4-7-16(15)14-17/h8-9,14H,2-7,10-13H2,1H3
InChIKeySNLFMPWKNNFFND-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 46282016
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 26945549
2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate (CID 110799195) is ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SNLFMPWKNNFFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-2-24-18(21)19-10-5-11-20(13-12-19)25(22,23)17-9-8-15-6-3-4-7-16(15)14-17/h8-9,14H,2-7,10-13H2,1H3.
What are the key properties of ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).