ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate

C14H18N6O5S — CID 112521966

IUPACethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NS(=O)(=O)c2ccc(CN)cc2)n1
InChIInChI=1S/C14H18N6O5S/c1-2-25-14(22)17-12-8-16-20(18-12)9-13(21)19-26(23,24)11-5-3-10(7-15)4-6-11/h3-6,8H,2,7,9,15H2,1H3,(H,19,21)(H,17,18,22)
InChIKeyMICQEHFFXNOCKF-UHFFFAOYSA-N
MW382.40 g/mol
LogP-0.19
Rot. Bonds7

About ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112521966) has the molecular formula C14H18N6O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112521966
Molecular FormulaC14H18N6O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Nameethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NS(=O)(=O)c2ccc(CN)cc2)n1
InChIInChI=1S/C14H18N6O5S/c1-2-25-14(22)17-12-8-16-20(18-12)9-13(21)19-26(23,24)11-5-3-10(7-15)4-6-11/h3-6,8H,2,7,9,15H2,1H3,(H,19,21)(H,17,18,22)
InChIKeyMICQEHFFXNOCKF-UHFFFAOYSA-N
XLogP-0.19
TPSA158.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl N-[2-(2-amino-2-oxoethyl)triazol-4-yl]carbamate
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ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-(1H-indol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]triazol-4-yl]carbamate
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ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525808
ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523150
ethyl N-[2-[2-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]ethyl]triazol-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112521966) is ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)NS(=O)(=O)c2ccc(CN)cc2)n1.
What is the InChIKey of ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is MICQEHFFXNOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5S/c1-2-25-14(22)17-12-8-16-20(18-12)9-13(21)19-26(23,24)11-5-3-10(7-15)4-6-11/h3-6,8H,2,7,9,15H2,1H3,(H,19,21)(H,17,18,22).
What are the key properties of ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 382.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112521966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).