N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide

C13H16ClNO2S — CID 50898130

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2S/c14-11-3-5-12(6-4-11)18(16,17)15-13-8-9-1-2-10(13)7-9/h3-6,9-10,13,15H,1-2,7-8H2/t9-,10+,13+/m1/s1
InChIKeyYBPCQWFNLIMSAP-NRUUGDAUSA-N
MW285.80 g/mol
LogP2.81
Rot. Bonds3

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

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide (PubChem CID 50898130) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
PubChem CID50898130
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2S/c14-11-3-5-12(6-4-11)18(16,17)15-13-8-9-1-2-10(13)7-9/h3-6,9-10,13,15H,1-2,7-8H2/t9-,10+,13+/m1/s1
InChIKeyYBPCQWFNLIMSAP-NRUUGDAUSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 98084772
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100693831
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-dichlorobenzenesulfonamide
CID 6980060
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-chlorophenyl)methanesulfonamide
CID 98442845
N-(2-bicyclo[2.2.1]heptanyl)-4-ethoxybenzenesulfonamide
CID 4297774
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]naphthalene-2-sulfonamide
CID 7333463
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-bromo-4-methoxybenzenesulfonamide
CID 1092308
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
N-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-chloro-5-[(4-chlorophenyl)sulfonylamino]benzamide
CID 133203412

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide (CID 50898130) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide is O=S(=O)(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide?
The InChIKey is YBPCQWFNLIMSAP-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-11-3-5-12(6-4-11)18(16,17)15-13-8-9-1-2-10(13)7-9/h3-6,9-10,13,15H,1-2,7-8H2/t9-,10+,13+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide has a molecular weight of 285.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 50898130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).