N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide

C14H21NO3S2 — CID 98264603

IUPACN-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)sc1C
InChIInChI=1S/C14H21NO3S2/c1-8-5-13(19-9(8)2)20(17,18)15-14-11-4-3-10(6-11)12(14)7-16/h5,10-12,14-16H,3-4,6-7H2,1-2H3/t10-,11-,12-,14-/m0/s1
InChIKeyFFSFLTYXMYCXSB-MNXVOIDGSA-N
MW315.46 g/mol
LogP2.05
Rot. Bonds4

About N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide

N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide (PubChem CID 98264603) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide
PubChem CID98264603
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC NameN-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)sc1C
InChIInChI=1S/C14H21NO3S2/c1-8-5-13(19-9(8)2)20(17,18)15-14-11-4-3-10(6-11)12(14)7-16/h5,10-12,14-16H,3-4,6-7H2,1-2H3/t10-,11-,12-,14-/m0/s1
InChIKeyFFSFLTYXMYCXSB-MNXVOIDGSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide?
The IUPAC name of N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide (CID 98264603) is N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)sc1C.
What is the InChIKey of N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide?
The InChIKey is FFSFLTYXMYCXSB-MNXVOIDGSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-8-5-13(19-9(8)2)20(17,18)15-14-11-4-3-10(6-11)12(14)7-16/h5,10-12,14-16H,3-4,6-7H2,1-2H3/t10-,11-,12-,14-/m0/s1.
What are the key properties of N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide?
N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide has a molecular weight of 315.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 98264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).