2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide

C29H38ClN5O5S — CID 69278602

IUPAC2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCN(C)CC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C29H38ClN5O5S/c1-19-15-27(20(2)14-23(19)30)41(38,39)35-8-7-31-29(37)25(35)17-28(36)32-24-6-13-40-26-16-21(4-5-22(24)26)18-34-11-9-33(3)10-12-34/h4-5,14-16,24-25H,6-13,17-18H2,1-3H3,(H,31,37)(H,32,36)/t24-,25-/m1/s1
InChIKeyZNSGMJAERIHWFA-JWQCQUIFSA-N
MW604.17 g/mol
LogP2.22
Rot. Bonds7

About 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide

2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 69278602) has the molecular formula C29H38ClN5O5S and a molecular weight of 604.17 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID69278602
Molecular FormulaC29H38ClN5O5S
Molecular Weight604.17 g/mol
Exact Mass603.23
IUPAC Name2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCN(C)CC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C29H38ClN5O5S/c1-19-15-27(20(2)14-23(19)30)41(38,39)35-8-7-31-29(37)25(35)17-28(36)32-24-6-13-40-26-16-21(4-5-22(24)26)18-34-11-9-33(3)10-12-34/h4-5,14-16,24-25H,6-13,17-18H2,1-3H3,(H,31,37)(H,32,36)/t24-,25-/m1/s1
InChIKeyZNSGMJAERIHWFA-JWQCQUIFSA-N
XLogP2.22
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.17
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 69278602) is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide is Cc1cc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCN(C)CC4)ccc32)c(C)cc1Cl.
What is the InChIKey of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is ZNSGMJAERIHWFA-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H38ClN5O5S/c1-19-15-27(20(2)14-23(19)30)41(38,39)35-8-7-31-29(37)25(35)17-28(36)32-24-6-13-40-26-16-21(4-5-22(24)26)18-34-11-9-33(3)10-12-34/h4-5,14-16,24-25H,6-13,17-18H2,1-3H3,(H,31,37)(H,32,36)/t24-,25-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 604.17 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(4R)-7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 69278602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).