N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C31H33FN4O3S — CID 20588020

IUPACN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESCC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1
InChIInChI=1S/C31H33FN4O3S/c1-22(23-7-4-3-5-8-23)19-31(37)36(21-30-33-17-18-35(30)2)26-14-11-24-9-6-10-29(28(24)20-26)34-40(38,39)27-15-12-25(32)13-16-27/h3-5,7-8,11-18,20,22,29,34H,6,9-10,19,21H2,1-2H3
InChIKeyHQOYPHITBGDZIM-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.64
Rot. Bonds9

About N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 20588020) has the molecular formula C31H33FN4O3S and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
PubChem CID20588020
Molecular FormulaC31H33FN4O3S
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC NameN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESCC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1
InChIInChI=1S/C31H33FN4O3S/c1-22(23-7-4-3-5-8-23)19-31(37)36(21-30-33-17-18-35(30)2)26-14-11-24-9-6-10-29(28(24)20-26)34-40(38,39)27-15-12-25(32)13-16-27/h3-5,7-8,11-18,20,22,29,34H,6,9-10,19,21H2,1-2H3
InChIKeyHQOYPHITBGDZIM-UHFFFAOYSA-N
XLogP5.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 20588020) is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.
What is the SMILES notation for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The canonical SMILES for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is CC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1.
What is the InChIKey of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The InChIKey is HQOYPHITBGDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3S/c1-22(23-7-4-3-5-8-23)19-31(37)36(21-30-33-17-18-35(30)2)26-14-11-24-9-6-10-29(28(24)20-26)34-40(38,39)27-15-12-25(32)13-16-27/h3-5,7-8,11-18,20,22,29,34H,6,9-10,19,21H2,1-2H3.
What are the key properties of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 560.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 20588020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).