N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

C33H32FN3O3S — CID 21358995

IUPACN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CCC3)n1
InChIInChI=1S/C33H32FN3O3S/c1-22-7-5-11-26(35-22)21-37(33(38)31-20-29(31)23-8-3-2-4-9-23)27-16-13-24-10-6-12-32(30(24)19-27)36-41(39,40)28-17-14-25(34)15-18-28/h2-5,7-9,11,13-19,29,31-32,36H,6,10,12,20-21H2,1H3
InChIKeyITJVSMHOVLHQON-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.22
Rot. Bonds8

About N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 21358995) has the molecular formula C33H32FN3O3S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID21358995
Molecular FormulaC33H32FN3O3S
Molecular Weight569.70 g/mol
Exact Mass569.21
IUPAC NameN-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CCC3)n1
InChIInChI=1S/C33H32FN3O3S/c1-22-7-5-11-26(35-22)21-37(33(38)31-20-29(31)23-8-3-2-4-9-23)27-16-13-24-10-6-12-32(30(24)19-27)36-41(39,40)28-17-14-25(34)15-18-28/h2-5,7-9,11,13-19,29,31-32,36H,6,10,12,20-21H2,1H3
InChIKeyITJVSMHOVLHQON-UHFFFAOYSA-N
XLogP6.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 21358995) is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is Cc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CCC3)n1.
What is the InChIKey of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ITJVSMHOVLHQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3S/c1-22-7-5-11-26(35-22)21-37(33(38)31-20-29(31)23-8-3-2-4-9-23)27-16-13-24-10-6-12-32(30(24)19-27)36-41(39,40)28-17-14-25(34)15-18-28/h2-5,7-9,11,13-19,29,31-32,36H,6,10,12,20-21H2,1H3.
What are the key properties of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 21358995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).