N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

C27H27F3N2O3S — CID 11027680

IUPACN-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c1-17-4-3-5-24(25(17)19-6-11-21(12-7-19)27(28,29)30)26(33)31-23-15-9-18-8-13-22(32-36(2,34)35)14-10-20(18)16-23/h3-7,9,11-12,15-16,22,32H,8,10,13-14H2,1-2H3,(H,31,33)
InChIKeyIPKSAVBBDPQPEF-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.73
Rot. Bonds5

About N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 11027680) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID11027680
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC NameN-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c1-17-4-3-5-24(25(17)19-6-11-21(12-7-19)27(28,29)30)26(33)31-23-15-9-18-8-13-22(32-36(2,34)35)14-10-20(18)16-23/h3-7,9,11-12,15-16,22,32H,8,10,13-14H2,1-2H3,(H,31,33)
InChIKeyIPKSAVBBDPQPEF-UHFFFAOYSA-N
XLogP5.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 11027680) is N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IPKSAVBBDPQPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-17-4-3-5-24(25(17)19-6-11-21(12-7-19)27(28,29)30)26(33)31-23-15-9-18-8-13-22(32-36(2,34)35)14-10-20(18)16-23/h3-7,9,11-12,15-16,22,32H,8,10,13-14H2,1-2H3,(H,31,33).
What are the key properties of N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 516.59 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11027680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).