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

C29H42ClN5O4S — CID 56837159

IUPAC2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)N(C)[C@H]1CCC[C@@H](N2CCN(C)CC2)C1
InChIInChI=1S/C29H42ClN5O4S/c1-22-7-4-10-25(30)29(22)40(37,38)35-18-17-34-12-6-11-26(34)27(35)20-39-21-28(36)32(3)23-8-5-9-24(19-23)33-15-13-31(2)14-16-33/h4,6-7,10-12,23-24,27H,5,8-9,13-21H2,1-3H3/t23-,24+,27?/m0/s1
InChIKeyJZVYRMIFBXUKTF-RWIDKHAYSA-N
MW592.21 g/mol
LogP3.23
Rot. Bonds8

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

2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (PubChem CID 56837159) has the molecular formula C29H42ClN5O4S and a molecular weight of 592.21 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
PubChem CID56837159
Molecular FormulaC29H42ClN5O4S
Molecular Weight592.21 g/mol
Exact Mass591.26
IUPAC Name2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)N(C)[C@H]1CCC[C@@H](N2CCN(C)CC2)C1
InChIInChI=1S/C29H42ClN5O4S/c1-22-7-4-10-25(30)29(22)40(37,38)35-18-17-34-12-6-11-26(34)27(35)20-39-21-28(36)32(3)23-8-5-9-24(19-23)33-15-13-31(2)14-16-33/h4,6-7,10-12,23-24,27H,5,8-9,13-21H2,1-3H3/t23-,24+,27?/m0/s1
InChIKeyJZVYRMIFBXUKTF-RWIDKHAYSA-N
XLogP3.23
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-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-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (CID 56837159) is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is Cc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)N(C)[C@H]1CCC[C@@H](N2CCN(C)CC2)C1.
What is the InChIKey of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The InChIKey is JZVYRMIFBXUKTF-RWIDKHAYSA-N. The full InChI is InChI=1S/C29H42ClN5O4S/c1-22-7-4-10-25(30)29(22)40(37,38)35-18-17-34-12-6-11-26(34)27(35)20-39-21-28(36)32(3)23-8-5-9-24(19-23)33-15-13-31(2)14-16-33/h4,6-7,10-12,23-24,27H,5,8-9,13-21H2,1-3H3/t23-,24+,27?/m0/s1.
What are the key properties of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide has a molecular weight of 592.21 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 56837159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).