2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

C28H39Cl2N5O4S — CID 56848745

IUPAC2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N[C@@H]2CCC[C@H](N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C28H39Cl2N5O4S/c1-20-8-9-23(29)28(27(20)30)40(37,38)35-16-15-34-10-4-7-24(34)25(35)18-39-19-26(36)31-21-5-3-6-22(17-21)33-13-11-32(2)12-14-33/h4,7-10,21-22,25H,3,5-6,11-19H2,1-2H3,(H,31,36)/t21-,22+,25?/m1/s1
InChIKeyBOGXYGHCAODPJX-RTIVMORXSA-N
MW612.62 g/mol
LogP3.54
Rot. Bonds8

About 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (PubChem CID 56848745) has the molecular formula C28H39Cl2N5O4S and a molecular weight of 612.62 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
PubChem CID56848745
Molecular FormulaC28H39Cl2N5O4S
Molecular Weight612.62 g/mol
Exact Mass611.21
IUPAC Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N[C@@H]2CCC[C@H](N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C28H39Cl2N5O4S/c1-20-8-9-23(29)28(27(20)30)40(37,38)35-16-15-34-10-4-7-24(34)25(35)18-39-19-26(36)31-21-5-3-6-22(17-21)33-13-11-32(2)12-14-33/h4,7-10,21-22,25H,3,5-6,11-19H2,1-2H3,(H,31,36)/t21-,22+,25?/m1/s1
InChIKeyBOGXYGHCAODPJX-RTIVMORXSA-N
XLogP3.54
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (CID 56848745) is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is Cc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N[C@@H]2CCC[C@H](N3CCN(C)CC3)C2)c1Cl.
What is the InChIKey of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The InChIKey is BOGXYGHCAODPJX-RTIVMORXSA-N. The full InChI is InChI=1S/C28H39Cl2N5O4S/c1-20-8-9-23(29)28(27(20)30)40(37,38)35-16-15-34-10-4-7-24(34)25(35)18-39-19-26(36)31-21-5-3-6-22(17-21)33-13-11-32(2)12-14-33/h4,7-10,21-22,25H,3,5-6,11-19H2,1-2H3,(H,31,36)/t21-,22+,25?/m1/s1.
What are the key properties of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide has a molecular weight of 612.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 56848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).