trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

C32H31N3O3S — CID 91121426

IUPACtrans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccccc2)CC3)n1
InChIInChI=1S/C32H31N3O3S/c1-22-9-8-12-25(33-22)21-35(32(36)30-20-28(30)23-10-4-2-5-11-23)26-17-15-24-16-18-31(29(24)19-26)34-39(37,38)27-13-6-3-7-14-27/h2-15,17,19,28,30-31,34H,16,18,20-21H2,1H3/t28-,30+,31-/m0/s1
InChIKeyBISQFTZLTUBALT-NBZVVWIMSA-N
MW537.69 g/mol
LogP5.69
Rot. Bonds8

About trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 91121426) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID91121426
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Nametrans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccccc2)CC3)n1
InChIInChI=1S/C32H31N3O3S/c1-22-9-8-12-25(33-22)21-35(32(36)30-20-28(30)23-10-4-2-5-11-23)26-17-15-24-16-18-31(29(24)19-26)34-39(37,38)27-13-6-3-7-14-27/h2-15,17,19,28,30-31,34H,16,18,20-21H2,1H3/t28-,30+,31-/m0/s1
InChIKeyBISQFTZLTUBALT-NBZVVWIMSA-N
XLogP5.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of 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) is trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is Cc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccccc2)CC3)n1.
What is the InChIKey of trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BISQFTZLTUBALT-NBZVVWIMSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-22-9-8-12-25(33-22)21-35(32(36)30-20-28(30)23-10-4-2-5-11-23)26-17-15-24-16-18-31(29(24)19-26)34-39(37,38)27-13-6-3-7-14-27/h2-15,17,19,28,30-31,34H,16,18,20-21H2,1H3/t28-,30+,31-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 91121426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).