N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide

C33H34N2O3S — CID 20760113

IUPACN-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide
SMILESCCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccccc4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H34N2O3S/c1-2-25-13-19-30(20-14-25)39(37,38)34-32-21-17-28-16-18-29(23-31(28)32)35(24-27-11-7-4-8-12-27)33(36)22-15-26-9-5-3-6-10-26/h3-14,16,18-20,23,32,34H,2,15,17,21-22,24H2,1H3
InChIKeyMFTDULYDKJVNGT-UHFFFAOYSA-N
MW538.71 g/mol
LogP6.38
Rot. Bonds10

About N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide

N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide (PubChem CID 20760113) has the molecular formula C33H34N2O3S and a molecular weight of 538.71 g/mol. Its IUPAC name is N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide
PubChem CID20760113
Molecular FormulaC33H34N2O3S
Molecular Weight538.71 g/mol
Exact Mass538.23
IUPAC NameN-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide
SMILESCCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccccc4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H34N2O3S/c1-2-25-13-19-30(20-14-25)39(37,38)34-32-21-17-28-16-18-29(23-31(28)32)35(24-27-11-7-4-8-12-27)33(36)22-15-26-9-5-3-6-10-26/h3-14,16,18-20,23,32,34H,2,15,17,21-22,24H2,1H3
InChIKeyMFTDULYDKJVNGT-UHFFFAOYSA-N
XLogP6.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
CID 20760089
3-(3-chlorophenyl)-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 20760053
N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-pyrazin-2-ylpropanamide
CID 20760086
ethane;N-[3-[(4-ethylphenoxy)sulfanyloxyamino]-2,3-dihydro-1H-inden-5-yl]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 142072500
N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide
CID 23388749
N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
CID 142072524
trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91121426
(3R)-3-(4-fluorophenyl)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3R)-3-(4-fluorophenyl)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 159428310
(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
CID 59063803
cis-(1S,2R)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 59914130
(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
CID 142111016
trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91309377

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide?
The IUPAC name of N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide (CID 20760113) is N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide?
The canonical SMILES for N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide is CCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccccc4)C(=O)CCc4ccccc4)cc32)cc1.
What is the InChIKey of N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide?
The InChIKey is MFTDULYDKJVNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3S/c1-2-25-13-19-30(20-14-25)39(37,38)34-32-21-17-28-16-18-29(23-31(28)32)35(24-27-11-7-4-8-12-27)33(36)22-15-26-9-5-3-6-10-26/h3-14,16,18-20,23,32,34H,2,15,17,21-22,24H2,1H3.
What are the key properties of N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide?
N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide has a molecular weight of 538.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 20760113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).