3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide

C28H33FN4O3S — CID 23388740

IUPAC3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1CN(C(=O)CCC1CCCC1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H33FN4O3S/c1-32-17-16-30-27(32)19-33(28(34)15-6-20-4-2-3-5-20)23-11-7-21-8-14-26(25(21)18-23)31-37(35,36)24-12-9-22(29)10-13-24/h7,9-13,16-18,20,26,31H,2-6,8,14-15,19H2,1H3
InChIKeyXJTSGHZHKFOPDU-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.03
Rot. Bonds9

About 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide

3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 23388740) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID23388740
Molecular FormulaC28H33FN4O3S
Molecular Weight524.66 g/mol
Exact Mass524.23
IUPAC Name3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1CN(C(=O)CCC1CCCC1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H33FN4O3S/c1-32-17-16-30-27(32)19-33(28(34)15-6-20-4-2-3-5-20)23-11-7-21-8-14-26(25(21)18-23)31-37(35,36)24-12-9-22(29)10-13-24/h7,9-13,16-18,20,26,31H,2-6,8,14-15,19H2,1H3
InChIKeyXJTSGHZHKFOPDU-UHFFFAOYSA-N
XLogP5.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide (CID 23388740) is 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide is Cn1ccnc1CN(C(=O)CCC1CCCC1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is XJTSGHZHKFOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-32-17-16-30-27(32)19-33(28(34)15-6-20-4-2-3-5-20)23-11-7-21-8-14-26(25(21)18-23)31-37(35,36)24-12-9-22(29)10-13-24/h7,9-13,16-18,20,26,31H,2-6,8,14-15,19H2,1H3.
What are the key properties of 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide?
3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 524.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 23388740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).