N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide

C21H25N3O5S — CID 1085603

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O5S/c1-22(30(2,26)27)18-6-4-17(5-7-18)21(25)24-11-9-23(10-12-24)14-16-3-8-19-20(13-16)29-15-28-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeySJAJWERVKYZOMI-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.77
Rot. Bonds5

About N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 1085603) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
PubChem CID1085603
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O5S/c1-22(30(2,26)27)18-6-4-17(5-7-18)21(25)24-11-9-23(10-12-24)14-16-3-8-19-20(13-16)29-15-28-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeySJAJWERVKYZOMI-UHFFFAOYSA-N
XLogP1.77
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-[(2-chlorophenyl)methyl]methanesulfonamide
CID 126032860
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 1085603) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is SJAJWERVKYZOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-22(30(2,26)27)18-6-4-17(5-7-18)21(25)24-11-9-23(10-12-24)14-16-3-8-19-20(13-16)29-15-28-19/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 1.77, 5 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-methylmethanesulfonamide is sourced from PubChem (CID 1085603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).