N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide

C25H29FN4O2S — CID 57471410

IUPACN-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1
InChIInChI=1S/C25H29FN4O2S/c1-29-16-25(27-17-29)33(31,32)28-15-19-6-7-20-8-9-24(30-10-3-11-30)23(22(20)14-19)13-18-4-2-5-21(26)12-18/h2,4-7,12,14,16-17,23-24,28H,3,8-11,13,15H2,1H3
InChIKeyAWMOCMUPVJTTMP-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.38
Rot. Bonds7

About N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 57471410) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID57471410
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1
InChIInChI=1S/C25H29FN4O2S/c1-29-16-25(27-17-29)33(31,32)28-15-19-6-7-20-8-9-24(30-10-3-11-30)23(22(20)14-19)13-18-4-2-5-21(26)12-18/h2,4-7,12,14,16-17,23-24,28H,3,8-11,13,15H2,1H3
InChIKeyAWMOCMUPVJTTMP-UHFFFAOYSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 57471410) is N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1.
What is the InChIKey of N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is AWMOCMUPVJTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-29-16-25(27-17-29)33(31,32)28-15-19-6-7-20-8-9-24(30-10-3-11-30)23(22(20)14-19)13-18-4-2-5-21(26)12-18/h2,4-7,12,14,16-17,23-24,28H,3,8-11,13,15H2,1H3.
What are the key properties of N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 468.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 57471410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).