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

C26H31FN4O2S — CID 56656544

IUPACN-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCc2ccc3c(c2)C(Cc2cccc(F)c2)C(CN2CCC2)C3)c1
InChIInChI=1S/C26H31FN4O2S/c1-30-17-26(28-18-30)34(32,33)29-9-8-19-6-7-21-15-22(16-31-10-3-11-31)25(24(21)13-19)14-20-4-2-5-23(27)12-20/h2,4-7,12-13,17-18,22,25,29H,3,8-11,14-16H2,1H3
InChIKeyDAOBOAKQPNOZFO-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.28
Rot. Bonds9

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

N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56656544) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56656544
Molecular FormulaC26H31FN4O2S
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC NameN-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCc2ccc3c(c2)C(Cc2cccc(F)c2)C(CN2CCC2)C3)c1
InChIInChI=1S/C26H31FN4O2S/c1-30-17-26(28-18-30)34(32,33)29-9-8-19-6-7-21-15-22(16-31-10-3-11-31)25(24(21)13-19)14-20-4-2-5-23(27)12-20/h2,4-7,12-13,17-18,22,25,29H,3,8-11,14-16H2,1H3
InChIKeyDAOBOAKQPNOZFO-UHFFFAOYSA-N
XLogP3.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide (CID 56656544) is N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCc2ccc3c(c2)C(Cc2cccc(F)c2)C(CN2CCC2)C3)c1.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is DAOBOAKQPNOZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-30-17-26(28-18-30)34(32,33)29-9-8-19-6-7-21-15-22(16-31-10-3-11-31)25(24(21)13-19)14-20-4-2-5-23(27)12-20/h2,4-7,12-13,17-18,22,25,29H,3,8-11,14-16H2,1H3.
What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 482.63 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56656544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).