[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C27H30N2O5S — CID 2545199

IUPAC[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O5S/c1-2-29(25-16-10-12-21-11-5-6-15-24(21)25)26(30)20-34-27(31)22-13-9-14-23(19-22)35(32,33)28-17-7-3-4-8-18-28/h5-6,9-16,19H,2-4,7-8,17-18,20H2,1H3
InChIKeyDHZURZZMTCWIPV-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.61
Rot. Bonds7

About [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545199) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545199
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O5S/c1-2-29(25-16-10-12-21-11-5-6-15-24(21)25)26(30)20-34-27(31)22-13-9-14-23(19-22)35(32,33)28-17-7-3-4-8-18-28/h5-6,9-16,19H,2-4,7-8,17-18,20H2,1H3
InChIKeyDHZURZZMTCWIPV-UHFFFAOYSA-N
XLogP4.61
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552742
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545199) is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cccc2ccccc12.
What is the InChIKey of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is DHZURZZMTCWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-2-29(25-16-10-12-21-11-5-6-15-24(21)25)26(30)20-34-27(31)22-13-9-14-23(19-22)35(32,33)28-17-7-3-4-8-18-28/h5-6,9-16,19H,2-4,7-8,17-18,20H2,1H3.
What are the key properties of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 494.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).