N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

C14H20N2O2S — CID 139084096

IUPACN-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@H]2N)cc1
InChIInChI=1S/C14H20N2O2S/c1-9-2-6-12(7-3-9)19(17,18)16-14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14,16H,4-5,8,15H2,1H3/t10-,11+,13-,14+/m1/s1
InChIKeyOTIFVHALJDQGPN-WVWOOGAGSA-N
MW280.39 g/mol
LogP1.40
Rot. Bonds3

About N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (PubChem CID 139084096) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
PubChem CID139084096
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@H]2N)cc1
InChIInChI=1S/C14H20N2O2S/c1-9-2-6-12(7-3-9)19(17,18)16-14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14,16H,4-5,8,15H2,1H3/t10-,11+,13-,14+/m1/s1
InChIKeyOTIFVHALJDQGPN-WVWOOGAGSA-N
XLogP1.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (CID 139084096) is N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@H]2N)cc1.
What is the InChIKey of N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The InChIKey is OTIFVHALJDQGPN-WVWOOGAGSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-2-6-12(7-3-9)19(17,18)16-14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-14,16H,4-5,8,15H2,1H3/t10-,11+,13-,14+/m1/s1.
What are the key properties of N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139084096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).