(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane

C29H45N3O4S3 — CID 158820477

About (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane

(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane (PubChem CID 158820477) has the molecular formula C29H45N3O4S3 and a molecular weight of 595.90 g/mol. Its IUPAC name is (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane
• PubChem CID: 158820477
• Molecular Formula: C29H45N3O4S3
• Molecular Weight: 595.90 g/mol
• Exact Mass: 595.26
• IUPAC Name: (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane
• SMILES: CC[C@H]1c2ccc(C(=O)N[C@@H](CCO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C)CC1.S.S
• InChI: InChI=1S/C29H41N3O4S.2H2S/c1-4-28-25-12-10-22(16-23(25)19-32(28)18-21-8-6-20(3)7-9-21)29(34)31-27(14-15-33)26-13-11-24(17-30-26)37(35,36)5-2;;/h10-13,16-17,20-21,27-28,33H,4-9,14-15,18-19H2,1-3H3,(H,31,34);2*1H2/t20?,21?,27-,28-;;/m0../s1
• InChIKey: IVUPBSFNVWRXQO-MYFPWYQPSA-N
• XLogP: 5.05
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane?

The IUPAC name of (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane (CID 158820477) is (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane.

What is the SMILES notation for (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane?

The canonical SMILES for (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane is CC[C@H]1c2ccc(C(=O)N[C@@H](CCO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C)CC1.S.S.

What is the InChIKey of (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane?

The InChIKey is IVUPBSFNVWRXQO-MYFPWYQPSA-N. The full InChI is InChI=1S/C29H41N3O4S.2H2S/c1-4-28-25-12-10-22(16-23(25)19-32(28)18-21-8-6-20(3)7-9-21)29(34)31-27(14-15-33)26-13-11-24(17-30-26)37(35,36)5-2;;/h10-13,16-17,20-21,27-28,33H,4-9,14-15,18-19H2,1-3H3,(H,31,34);2*1H2/t20?,21?,27-,28-;;/m0../s1.

What are the key properties of (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane?

(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane has a molecular weight of 595.90 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane is sourced from PubChem (CID 158820477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).