N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide

C12H24N4O2S — CID 22016322

IUPACN-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide
SMILESCCN(CCNS(C)(=O)=O)C1C=CC(N)(N)C(C)=C1
InChIInChI=1S/C12H24N4O2S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11/h5-6,9,11,15H,4,7-8,13-14H2,1-3H3
InChIKeyAXRMGSZBYDJDKD-UHFFFAOYSA-N
MW288.42 g/mol
LogP-0.64
Rot. Bonds6

About N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide

N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide (PubChem CID 22016322) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide
PubChem CID22016322
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC NameN-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide
SMILESCCN(CCNS(C)(=O)=O)C1C=CC(N)(N)C(C)=C1
InChIInChI=1S/C12H24N4O2S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11/h5-6,9,11,15H,4,7-8,13-14H2,1-3H3
InChIKeyAXRMGSZBYDJDKD-UHFFFAOYSA-N
XLogP-0.64
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide (CID 22016322) is N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide is CCN(CCNS(C)(=O)=O)C1C=CC(N)(N)C(C)=C1.
What is the InChIKey of N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide?
The InChIKey is AXRMGSZBYDJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11/h5-6,9,11,15H,4,7-8,13-14H2,1-3H3.
What are the key properties of N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide?
N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide has a molecular weight of 288.42 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,4-diamino-3-methylcyclohexa-2,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 22016322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).