N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide

C17H22N2O4S — CID 166308959

IUPACN-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NC23CCC(C2)[C@H](O)[C@@H]3O)c2ccccc2n1C
InChIInChI=1S/C17H22N2O4S/c1-10-15(12-5-3-4-6-13(12)19(10)2)24(22,23)18-17-8-7-11(9-17)14(20)16(17)21/h3-6,11,14,16,18,20-21H,7-9H2,1-2H3/t11?,14-,16-,17?/m0/s1
InChIKeyBTOHKDTWCBHIDL-ZTBIIOJHSA-N
MW350.44 g/mol
LogP1.04
Rot. Bonds3

About N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide

N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide (PubChem CID 166308959) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide
PubChem CID166308959
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NC23CCC(C2)[C@H](O)[C@@H]3O)c2ccccc2n1C
InChIInChI=1S/C17H22N2O4S/c1-10-15(12-5-3-4-6-13(12)19(10)2)24(22,23)18-17-8-7-11(9-17)14(20)16(17)21/h3-6,11,14,16,18,20-21H,7-9H2,1-2H3/t11?,14-,16-,17?/m0/s1
InChIKeyBTOHKDTWCBHIDL-ZTBIIOJHSA-N
XLogP1.04
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide?
The IUPAC name of N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide (CID 166308959) is N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide?
The canonical SMILES for N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide is Cc1c(S(=O)(=O)NC23CCC(C2)[C@H](O)[C@@H]3O)c2ccccc2n1C.
What is the InChIKey of N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide?
The InChIKey is BTOHKDTWCBHIDL-ZTBIIOJHSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10-15(12-5-3-4-6-13(12)19(10)2)24(22,23)18-17-8-7-11(9-17)14(20)16(17)21/h3-6,11,14,16,18,20-21H,7-9H2,1-2H3/t11?,14-,16-,17?/m0/s1.
What are the key properties of N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide?
N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2,3-dihydroxy-1-bicyclo[2.2.1]heptanyl]-1,2-dimethylindole-3-sulfonamide is sourced from PubChem (CID 166308959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).