2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate

C17H21N5O7S — CID 54471108

IUPAC2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate
SMILESCCOCCOC(=O)N(C(=O)Nc1nc(C)nc(OC)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N5O7S/c1-4-28-10-11-29-17(24)22(30(25,26)13-8-6-5-7-9-13)16(23)21-14-18-12(2)19-15(20-14)27-3/h5-9H,4,10-11H2,1-3H3,(H,18,19,20,21,23)
InChIKeyXIKWXRRNTVFNPR-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.58
Rot. Bonds8

About 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate

2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate (PubChem CID 54471108) has the molecular formula C17H21N5O7S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate.

Molecular Properties

Compound Name2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate
PubChem CID54471108
Molecular FormulaC17H21N5O7S
Molecular Weight439.45 g/mol
Exact Mass439.12
IUPAC Name2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate
SMILESCCOCCOC(=O)N(C(=O)Nc1nc(C)nc(OC)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N5O7S/c1-4-28-10-11-29-17(24)22(30(25,26)13-8-6-5-7-9-13)16(23)21-14-18-12(2)19-15(20-14)27-3/h5-9H,4,10-11H2,1-3H3,(H,18,19,20,21,23)
InChIKeyXIKWXRRNTVFNPR-UHFFFAOYSA-N
XLogP1.58
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate?
The IUPAC name of 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate (CID 54471108) is 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate.
What is the SMILES notation for 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate?
The canonical SMILES for 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate is CCOCCOC(=O)N(C(=O)Nc1nc(C)nc(OC)n1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate?
The InChIKey is XIKWXRRNTVFNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O7S/c1-4-28-10-11-29-17(24)22(30(25,26)13-8-6-5-7-9-13)16(23)21-14-18-12(2)19-15(20-14)27-3/h5-9H,4,10-11H2,1-3H3,(H,18,19,20,21,23).
What are the key properties of 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate?
2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate has a molecular weight of 439.45 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate is sourced from PubChem (CID 54471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).