N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide

C25H30N4O2S — CID 66745294

IUPACN-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CN2CCC2)C3)cn1
InChIInChI=1S/C25H30N4O2S/c1-28-18-23(16-26-28)32(30,31)27-15-20-8-9-21-14-22(17-29-10-5-11-29)25(24(21)13-20)12-19-6-3-2-4-7-19/h2-4,6-9,13,16,18,22,25,27H,5,10-12,14-15,17H2,1H3
InChIKeySGCYRPBTQZFUNI-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.10
Rot. Bonds8

About N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide

N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 66745294) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID66745294
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CN2CCC2)C3)cn1
InChIInChI=1S/C25H30N4O2S/c1-28-18-23(16-26-28)32(30,31)27-15-20-8-9-21-14-22(17-29-10-5-11-29)25(24(21)13-20)12-19-6-3-2-4-7-19/h2-4,6-9,13,16,18,22,25,27H,5,10-12,14-15,17H2,1H3
InChIKeySGCYRPBTQZFUNI-UHFFFAOYSA-N
XLogP3.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide (CID 66745294) is N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CN2CCC2)C3)cn1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is SGCYRPBTQZFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-28-18-23(16-26-28)32(30,31)27-15-20-8-9-21-14-22(17-29-10-5-11-29)25(24(21)13-20)12-19-6-3-2-4-7-19/h2-4,6-9,13,16,18,22,25,27H,5,10-12,14-15,17H2,1H3.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 450.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 66745294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).