1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide

C24H30N4O2S — CID 123799488

IUPAC1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-26-15-21-14-20-10-9-19(8-5-11-28-17-22(16-27-28)31(25,29)30)13-23(20)24(21)12-18-6-3-2-4-7-18/h2-4,6-7,9-10,13,16-17,21,24,26H,5,8,11-12,14-15H2,1H3,(H2,25,29,30)
InChIKeyJQQFKSJWKMSMGW-UHFFFAOYSA-N
MW438.60 g/mol
LogP2.88
Rot. Bonds9

About 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide

1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide (PubChem CID 123799488) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide
PubChem CID123799488
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-26-15-21-14-20-10-9-19(8-5-11-28-17-22(16-27-28)31(25,29)30)13-23(20)24(21)12-18-6-3-2-4-7-18/h2-4,6-7,9-10,13,16-17,21,24,26H,5,8,11-12,14-15H2,1H3,(H2,25,29,30)
InChIKeyJQQFKSJWKMSMGW-UHFFFAOYSA-N
XLogP2.88
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide (CID 123799488) is 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide is CNCC1Cc2ccc(CCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide?
The InChIKey is JQQFKSJWKMSMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-26-15-21-14-20-10-9-19(8-5-11-28-17-22(16-27-28)31(25,29)30)13-23(20)24(21)12-18-6-3-2-4-7-18/h2-4,6-7,9-10,13,16-17,21,24,26H,5,8,11-12,14-15H2,1H3,(H2,25,29,30).
What are the key properties of 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide?
1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide has a molecular weight of 438.60 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 123799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).