N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide

C30H35N3O5S — CID 43889390

IUPACN-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C30H35N3O5S/c1-37-28-21-26(27(22-29(28)38-2)33(39(3,35)36)23-25-13-8-5-9-14-25)30(34)32-19-17-31(18-20-32)16-10-15-24-11-6-4-7-12-24/h4-15,21-22H,16-20,23H2,1-3H3/b15-10+
InChIKeyUKBXNAKIFVUULN-XNTDXEJSSA-N
MW549.69 g/mol
LogP4.14
Rot. Bonds10

About N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide

N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 43889390) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID43889390
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC NameN-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C30H35N3O5S/c1-37-28-21-26(27(22-29(28)38-2)33(39(3,35)36)23-25-13-8-5-9-14-25)30(34)32-19-17-31(18-20-32)16-10-15-24-11-6-4-7-12-24/h4-15,21-22H,16-20,23H2,1-3H3/b15-10+
InChIKeyUKBXNAKIFVUULN-XNTDXEJSSA-N
XLogP4.14
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]methanesulfonamide
CID 30151155
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30152291
N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide
CID 43889446
(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 28590967
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3898909
(3-hydroxy-4-methoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 168948492
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
N-naphthalen-1-yl-N-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 71950909
N-benzyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 1361405

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide (CID 43889390) is N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide is COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is UKBXNAKIFVUULN-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-37-28-21-26(27(22-29(28)38-2)33(39(3,35)36)23-25-13-8-5-9-14-25)30(34)32-19-17-31(18-20-32)16-10-15-24-11-6-4-7-12-24/h4-15,21-22H,16-20,23H2,1-3H3/b15-10+.
What are the key properties of N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 549.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 43889390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).