benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate

C21H29N3O5S — CID 22475449

IUPACbenzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate
SMILESCOc1ccc(NS(=O)(=O)CCCCCCN(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O5S/c1-28-20-13-11-19(12-14-20)23-30(26,27)16-8-3-2-7-15-24(22)21(25)29-17-18-9-5-4-6-10-18/h4-6,9-14,23H,2-3,7-8,15-17,22H2,1H3
InChIKeyNWGGYDCYVWPSAU-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.51
Rot. Bonds12

About benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate

benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate (PubChem CID 22475449) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate
PubChem CID22475449
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Namebenzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate
SMILESCOc1ccc(NS(=O)(=O)CCCCCCN(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O5S/c1-28-20-13-11-19(12-14-20)23-30(26,27)16-8-3-2-7-15-24(22)21(25)29-17-18-9-5-4-6-10-18/h4-6,9-14,23H,2-3,7-8,15-17,22H2,1H3
InChIKeyNWGGYDCYVWPSAU-UHFFFAOYSA-N
XLogP3.51
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate?
The IUPAC name of benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate (CID 22475449) is benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate.
What is the SMILES notation for benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate?
The canonical SMILES for benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate is COc1ccc(NS(=O)(=O)CCCCCCN(N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate?
The InChIKey is NWGGYDCYVWPSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-28-20-13-11-19(12-14-20)23-30(26,27)16-8-3-2-7-15-24(22)21(25)29-17-18-9-5-4-6-10-18/h4-6,9-14,23H,2-3,7-8,15-17,22H2,1H3.
What are the key properties of benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate?
benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate has a molecular weight of 435.55 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate is sourced from PubChem (CID 22475449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).