3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide

C29H24ClF2N3O3S — CID 23388730

IUPAC3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide
SMILESCc1cccc(CN(C(=O)c2cccc(Cl)c2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2F)CC3)n1
InChIInChI=1S/C29H24ClF2N3O3S/c1-18-4-2-7-23(33-18)17-35(29(36)20-5-3-6-21(30)14-20)24-11-8-19-9-12-27(25(19)16-24)34-39(37,38)28-13-10-22(31)15-26(28)32/h2-8,10-11,13-16,27,34H,9,12,17H2,1H3
InChIKeyIQUOLYWDQZYNIF-UHFFFAOYSA-N
MW568.05 g/mol
LogP6.13
Rot. Bonds7

About 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide

3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide (PubChem CID 23388730) has the molecular formula C29H24ClF2N3O3S and a molecular weight of 568.05 g/mol. Its IUPAC name is 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide
PubChem CID23388730
Molecular FormulaC29H24ClF2N3O3S
Molecular Weight568.05 g/mol
Exact Mass567.12
IUPAC Name3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide
SMILESCc1cccc(CN(C(=O)c2cccc(Cl)c2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2F)CC3)n1
InChIInChI=1S/C29H24ClF2N3O3S/c1-18-4-2-7-23(33-18)17-35(29(36)20-5-3-6-21(30)14-20)24-11-8-19-9-12-27(25(19)16-24)34-39(37,38)28-13-10-22(31)15-26(28)32/h2-8,10-11,13-16,27,34H,9,12,17H2,1H3
InChIKeyIQUOLYWDQZYNIF-UHFFFAOYSA-N
XLogP6.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide (CID 23388730) is 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide is Cc1cccc(CN(C(=O)c2cccc(Cl)c2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2F)CC3)n1.
What is the InChIKey of 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide?
The InChIKey is IQUOLYWDQZYNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF2N3O3S/c1-18-4-2-7-23(33-18)17-35(29(36)20-5-3-6-21(30)14-20)24-11-8-19-9-12-27(25(19)16-24)34-39(37,38)28-13-10-22(31)15-26(28)32/h2-8,10-11,13-16,27,34H,9,12,17H2,1H3.
What are the key properties of 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide?
3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide has a molecular weight of 568.05 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(2,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 23388730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).