N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide

C25H32N4O8S2 — CID 43899732

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H32N4O8S2/c1-38(31,32)29(21-3-5-22(6-4-21)39(33,34)28-12-14-35-15-13-28)18-25(30)27-10-8-26(9-11-27)17-20-2-7-23-24(16-20)37-19-36-23/h2-7,16H,8-15,17-19H2,1H3
InChIKeyDTJMGHQYXPPJSD-UHFFFAOYSA-N
MW580.69 g/mol
LogP0.55
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide (PubChem CID 43899732) has the molecular formula C25H32N4O8S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
PubChem CID43899732
Molecular FormulaC25H32N4O8S2
Molecular Weight580.69 g/mol
Exact Mass580.17
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H32N4O8S2/c1-38(31,32)29(21-3-5-22(6-4-21)39(33,34)28-12-14-35-15-13-28)18-25(30)27-10-8-26(9-11-27)17-20-2-7-23-24(16-20)37-19-36-23/h2-7,16H,8-15,17-19H2,1H3
InChIKeyDTJMGHQYXPPJSD-UHFFFAOYSA-N
XLogP0.55
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-(4-morpholin-4-ylsulfonylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 30256622
N-(4-morpholin-4-ylsulfonylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 30256714
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 126034634
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide (CID 43899732) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The InChIKey is DTJMGHQYXPPJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O8S2/c1-38(31,32)29(21-3-5-22(6-4-21)39(33,34)28-12-14-35-15-13-28)18-25(30)27-10-8-26(9-11-27)17-20-2-7-23-24(16-20)37-19-36-23/h2-7,16H,8-15,17-19H2,1H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide has a molecular weight of 580.69 g/mol, XLogP of 0.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 43899732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).