N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide

C12H23N3O2S — CID 59725061

IUPACN-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide
SMILESCN(C)C[C@@H](N)[C@@H](NS(C)(=O)=O)C1C=CC=CC1
InChIInChI=1S/C12H23N3O2S/c1-15(2)9-11(13)12(14-18(3,16)17)10-7-5-4-6-8-10/h4-7,10-12,14H,8-9,13H2,1-3H3/t10?,11-,12+/m1/s1
InChIKeyNYGYQKYDKWEXAY-SAIIYOCFSA-N
MW273.40 g/mol
LogP-0.07
Rot. Bonds6

About N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide

N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide (PubChem CID 59725061) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide
PubChem CID59725061
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide
SMILESCN(C)C[C@@H](N)[C@@H](NS(C)(=O)=O)C1C=CC=CC1
InChIInChI=1S/C12H23N3O2S/c1-15(2)9-11(13)12(14-18(3,16)17)10-7-5-4-6-8-10/h4-7,10-12,14H,8-9,13H2,1-3H3/t10?,11-,12+/m1/s1
InChIKeyNYGYQKYDKWEXAY-SAIIYOCFSA-N
XLogP-0.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide?
The IUPAC name of N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide (CID 59725061) is N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide is CN(C)C[C@@H](N)[C@@H](NS(C)(=O)=O)C1C=CC=CC1.
What is the InChIKey of N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide?
The InChIKey is NYGYQKYDKWEXAY-SAIIYOCFSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-15(2)9-11(13)12(14-18(3,16)17)10-7-5-4-6-8-10/h4-7,10-12,14H,8-9,13H2,1-3H3/t10?,11-,12+/m1/s1.
What are the key properties of N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide?
N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide has a molecular weight of 273.40 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-amino-1-cyclohexa-2,4-dien-1-yl-3-(dimethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 59725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).