N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide

C27H28ClN3O5S — CID 126032860

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-37(33,34)31(18-22-4-2-3-5-24(22)28)23-9-7-21(8-10-23)27(32)30-14-12-29(13-15-30)17-20-6-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyMETKIGWJKVIKOM-UHFFFAOYSA-N
MW542.06 g/mol
LogP3.99
Rot. Bonds7

About N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide (PubChem CID 126032860) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide
PubChem CID126032860
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-37(33,34)31(18-22-4-2-3-5-24(22)28)23-9-7-21(8-10-23)27(32)30-14-12-29(13-15-30)17-20-6-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyMETKIGWJKVIKOM-UHFFFAOYSA-N
XLogP3.99
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 43899732
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
N-[4-(azepane-1-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 17201100
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide (CID 126032860) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide?
The InChIKey is METKIGWJKVIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-37(33,34)31(18-22-4-2-3-5-24(22)28)23-9-7-21(8-10-23)27(32)30-14-12-29(13-15-30)17-20-6-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3.
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide has a molecular weight of 542.06 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 126032860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).