ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate

C9H13N3O4S — CID 166523111

IUPACethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)CNc1cccnc1
InChIInChI=1S/C9H13N3O4S/c1-2-16-9(13)12-17(14,15)7-11-8-4-3-5-10-6-8/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKeyXBOKMDCZIQQMSU-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.53
Rot. Bonds5

About ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate

ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate (PubChem CID 166523111) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate
PubChem CID166523111
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Nameethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)CNc1cccnc1
InChIInChI=1S/C9H13N3O4S/c1-2-16-9(13)12-17(14,15)7-11-8-4-3-5-10-6-8/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKeyXBOKMDCZIQQMSU-UHFFFAOYSA-N
XLogP0.53
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate?
The IUPAC name of ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate (CID 166523111) is ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate?
The canonical SMILES for ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate is CCOC(=O)NS(=O)(=O)CNc1cccnc1.
What is the InChIKey of ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate?
The InChIKey is XBOKMDCZIQQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-2-16-9(13)12-17(14,15)7-11-8-4-3-5-10-6-8/h3-6,11H,2,7H2,1H3,(H,12,13).
What are the key properties of ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate?
ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate has a molecular weight of 259.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(pyridin-3-ylamino)methylsulfonyl]carbamate is sourced from PubChem (CID 166523111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).