N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide

C7H12N2O2S — CID 170284504

IUPACN-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1=C(N)C=CCC1
InChIInChI=1S/C7H12N2O2S/c1-12(10,11)9-7-5-3-2-4-6(7)8/h2,4,9H,3,5,8H2,1H3
InChIKeyOIJHTWOZLXYUOQ-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.06
Rot. Bonds2

About N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide

N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide (PubChem CID 170284504) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide
PubChem CID170284504
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC NameN-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1=C(N)C=CCC1
InChIInChI=1S/C7H12N2O2S/c1-12(10,11)9-7-5-3-2-4-6(7)8/h2,4,9H,3,5,8H2,1H3
InChIKeyOIJHTWOZLXYUOQ-UHFFFAOYSA-N
XLogP0.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide?
The IUPAC name of N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide (CID 170284504) is N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide.
What is the SMILES notation for N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide?
The canonical SMILES for N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide is CS(=O)(=O)NC1=C(N)C=CCC1.
What is the InChIKey of N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide?
The InChIKey is OIJHTWOZLXYUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-12(10,11)9-7-5-3-2-4-6(7)8/h2,4,9H,3,5,8H2,1H3.
What are the key properties of N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide?
N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide has a molecular weight of 188.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide is sourced from PubChem (CID 170284504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).