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

C29H41Cl2N5O4S — CID 56848682

IUPAC2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@@H]2CCC[C@H](N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C29H41Cl2N5O4S/c1-21-9-10-24(30)29(28(21)31)41(38,39)36-17-16-35-11-5-8-25(35)26(36)19-40-20-27(37)33(3)22-6-4-7-23(18-22)34-14-12-32(2)13-15-34/h5,8-11,22-23,26H,4,6-7,12-20H2,1-3H3/t22-,23+,26?/m1/s1
InChIKeyKFXILJUNGDSUFN-DBRKUKIDSA-N
MW626.65 g/mol
LogP3.88
Rot. Bonds8

About 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (PubChem CID 56848682) has the molecular formula C29H41Cl2N5O4S and a molecular weight of 626.65 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-methyl-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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
PubChem CID56848682
Molecular FormulaC29H41Cl2N5O4S
Molecular Weight626.65 g/mol
Exact Mass625.23
IUPAC Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@@H]2CCC[C@H](N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C29H41Cl2N5O4S/c1-21-9-10-24(30)29(28(21)31)41(38,39)36-17-16-35-11-5-8-25(35)26(36)19-40-20-27(37)33(3)22-6-4-7-23(18-22)34-14-12-32(2)13-15-34/h5,8-11,22-23,26H,4,6-7,12-20H2,1-3H3/t22-,23+,26?/m1/s1
InChIKeyKFXILJUNGDSUFN-DBRKUKIDSA-N
XLogP3.88
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methyl-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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (CID 56848682) is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-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-methyl-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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is Cc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The InChIKey is KFXILJUNGDSUFN-DBRKUKIDSA-N. The full InChI is InChI=1S/C29H41Cl2N5O4S/c1-21-9-10-24(30)29(28(21)31)41(38,39)36-17-16-35-11-5-8-25(35)26(36)19-40-20-27(37)33(3)22-6-4-7-23(18-22)34-14-12-32(2)13-15-34/h5,8-11,22-23,26H,4,6-7,12-20H2,1-3H3/t22-,23+,26?/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-methyl-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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide has a molecular weight of 626.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 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-methyl-N-[(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 56848682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).