1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide

C16H21N3O2S — CID 95331561

IUPAC1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1C
InChIInChI=1S/C16H21N3O2S/c1-10-9-13-7-5-6-8-14(13)15(10)18-22(20,21)16-11(2)17-19(4)12(16)3/h5-8,10,15,18H,9H2,1-4H3/t10-,15-/m0/s1
InChIKeyHKHSYZHPBKZKPE-BONVTDFDSA-N
MW319.43 g/mol
LogP2.25
Rot. Bonds3

About 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide

1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide (PubChem CID 95331561) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide
PubChem CID95331561
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1C
InChIInChI=1S/C16H21N3O2S/c1-10-9-13-7-5-6-8-14(13)15(10)18-22(20,21)16-11(2)17-19(4)12(16)3/h5-8,10,15,18H,9H2,1-4H3/t10-,15-/m0/s1
InChIKeyHKHSYZHPBKZKPE-BONVTDFDSA-N
XLogP2.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide (CID 95331561) is 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1C.
What is the InChIKey of 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide?
The InChIKey is HKHSYZHPBKZKPE-BONVTDFDSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-9-13-7-5-6-8-14(13)15(10)18-22(20,21)16-11(2)17-19(4)12(16)3/h5-8,10,15,18H,9H2,1-4H3/t10-,15-/m0/s1.
What are the key properties of 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 95331561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).