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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane
SMILESCC[C@H]1c2ccc(C(=O)N[C@@H](CCO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C)CC1.S.S
InChIInChI=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
InChIKeyIVUPBSFNVWRXQO-MYFPWYQPSA-N
MW595.90 g/mol
LogP5.05
Rot. Bonds10

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 CID158820477
Molecular FormulaC29H45N3O4S3
Molecular Weight595.90 g/mol
Exact Mass595.26
IUPAC Name(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane
SMILESCC[C@H]1c2ccc(C(=O)N[C@@H](CCO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C)CC1.S.S
InChIInChI=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
InChIKeyIVUPBSFNVWRXQO-MYFPWYQPSA-N
XLogP5.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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).

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