(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

C28H39N3O3S — CID 121308108

IUPAC(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C28H39N3O3S/c1-5-35(33,34)25-12-11-24(29-16-25)15-30-28(32)22-10-13-26-23(14-22)18-31(27(26)19(2)3)17-21-8-6-20(4)7-9-21/h10-14,16,19-21,27H,5-9,15,17-18H2,1-4H3,(H,30,32)/t20?,21?,27-/m0/s1
InChIKeyVFLXASNPQMGIEU-HTLZXYJSSA-N
MW497.71 g/mol
LogP5.14
Rot. Bonds8

About (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121308108) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
PubChem CID121308108
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C28H39N3O3S/c1-5-35(33,34)25-12-11-24(29-16-25)15-30-28(32)22-10-13-26-23(14-22)18-31(27(26)19(2)3)17-21-8-6-20(4)7-9-21/h10-14,16,19-21,27H,5-9,15,17-18H2,1-4H3,(H,30,32)/t20?,21?,27-/m0/s1
InChIKeyVFLXASNPQMGIEU-HTLZXYJSSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (CID 121308108) is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is VFLXASNPQMGIEU-HTLZXYJSSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-5-35(33,34)25-12-11-24(29-16-25)15-30-28(32)22-10-13-26-23(14-22)18-31(27(26)19(2)3)17-21-8-6-20(4)7-9-21/h10-14,16,19-21,27H,5-9,15,17-18H2,1-4H3,(H,30,32)/t20?,21?,27-/m0/s1.
What are the key properties of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121308108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).