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

C29H29FN4O3S — CID 23388794

IUPACN-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
SMILESCn1ccnc1CN(C(=O)CCc1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H29FN4O3S/c1-33-18-17-31-28(33)20-34(29(35)16-7-21-5-3-2-4-6-21)24-12-8-22-9-15-27(26(22)19-24)32-38(36,37)25-13-10-23(30)11-14-25/h2-6,8,10-14,17-19,27,32H,7,9,15-16,20H2,1H3
InChIKeyTYBRNIHLRKXLPP-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.69
Rot. Bonds9

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

N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide (PubChem CID 23388794) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
PubChem CID23388794
Molecular FormulaC29H29FN4O3S
Molecular Weight532.64 g/mol
Exact Mass532.19
IUPAC NameN-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
SMILESCn1ccnc1CN(C(=O)CCc1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H29FN4O3S/c1-33-18-17-31-28(33)20-34(29(35)16-7-21-5-3-2-4-6-21)24-12-8-22-9-15-27(26(22)19-24)32-38(36,37)25-13-10-23(30)11-14-25/h2-6,8,10-14,17-19,27,32H,7,9,15-16,20H2,1H3
InChIKeyTYBRNIHLRKXLPP-UHFFFAOYSA-N
XLogP4.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide (CID 23388794) is N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide is Cn1ccnc1CN(C(=O)CCc1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide?
The InChIKey is TYBRNIHLRKXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3S/c1-33-18-17-31-28(33)20-34(29(35)16-7-21-5-3-2-4-6-21)24-12-8-22-9-15-27(26(22)19-24)32-38(36,37)25-13-10-23(30)11-14-25/h2-6,8,10-14,17-19,27,32H,7,9,15-16,20H2,1H3.
What are the key properties of N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide?
N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide has a molecular weight of 532.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 23388794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).