5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid

C12H18N4O6S2 — CID 150470910

IUPAC5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid
SMILESN#Cc1c(NS(N)(=O)=O)cccc1OCCCCCNS(=O)(=O)O
InChIInChI=1S/C12H18N4O6S2/c13-9-10-11(16-23(14,17)18)5-4-6-12(10)22-8-3-1-2-7-15-24(19,20)21/h4-6,15-16H,1-3,7-8H2,(H2,14,17,18)(H,19,20,21)
InChIKeyHRTTWYCYGANUMC-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.12
Rot. Bonds10

About 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid

5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid (PubChem CID 150470910) has the molecular formula C12H18N4O6S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid.

Molecular Properties

Compound Name5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid
PubChem CID150470910
Molecular FormulaC12H18N4O6S2
Molecular Weight378.43 g/mol
Exact Mass378.07
IUPAC Name5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid
SMILESN#Cc1c(NS(N)(=O)=O)cccc1OCCCCCNS(=O)(=O)O
InChIInChI=1S/C12H18N4O6S2/c13-9-10-11(16-23(14,17)18)5-4-6-12(10)22-8-3-1-2-7-15-24(19,20)21/h4-6,15-16H,1-3,7-8H2,(H2,14,17,18)(H,19,20,21)
InChIKeyHRTTWYCYGANUMC-UHFFFAOYSA-N
XLogP0.12
TPSA171.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]furan
CID 66746735
3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-5-methyl-1,2-oxazole
CID 66746103
4-[2-cyano-3-(sulfamoylamino)phenoxy]oxane
CID 66746174
1-(aminomethyl)-2-cyano-3-(sulfamoylamino)benzene
CID 151507260
2-cyano-1-(3-methylcyclopentyl)oxy-3-(sulfamoylamino)benzene
CID 67399845
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
2-cyano-1-prop-1-en-2-yl-3-(sulfamoylamino)benzene
CID 67399580
2-cyano-1-cyclohexyl-3-(sulfamoylamino)benzene
CID 142767218
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid
CID 68798967
2-hexoxy-6-nitrobenzonitrile
CID 125468963

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid?
The IUPAC name of 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid (CID 150470910) is 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid.
What is the SMILES notation for 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid?
The canonical SMILES for 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid is N#Cc1c(NS(N)(=O)=O)cccc1OCCCCCNS(=O)(=O)O.
What is the InChIKey of 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid?
The InChIKey is HRTTWYCYGANUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6S2/c13-9-10-11(16-23(14,17)18)5-4-6-12(10)22-8-3-1-2-7-15-24(19,20)21/h4-6,15-16H,1-3,7-8H2,(H2,14,17,18)(H,19,20,21).
What are the key properties of 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid?
5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid has a molecular weight of 378.43 g/mol, XLogP of 0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid is sourced from PubChem (CID 150470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).