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

C27H29N3O5S — CID 1304330

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-20-3-10-24(11-4-20)36(32,33)28(2)23-8-6-22(7-9-23)27(31)30-15-13-29(14-16-30)18-21-5-12-25-26(17-21)35-19-34-25/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyMVXZWUIEUSJAIH-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.51
Rot. Bonds6

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

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 1304330) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID1304330
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-20-3-10-24(11-4-20)36(32,33)28(2)23-8-6-22(7-9-23)27(31)30-15-13-29(14-16-30)18-21-5-12-25-26(17-21)35-19-34-25/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyMVXZWUIEUSJAIH-UHFFFAOYSA-N
XLogP3.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (CID 1304330) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is MVXZWUIEUSJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-20-3-10-24(11-4-20)36(32,33)28(2)23-8-6-22(7-9-23)27(31)30-15-13-29(14-16-30)18-21-5-12-25-26(17-21)35-19-34-25/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.51, 6 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,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1304330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).