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

C26H26ClN3O5S — CID 43915886

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-18-2-6-21(7-3-18)36(32,33)28-23-8-5-20(15-22(23)27)26(31)30-12-10-29(11-13-30)16-19-4-9-24-25(14-19)35-17-34-24/h2-9,14-15,28H,10-13,16-17H2,1H3
InChIKeyUFUFWAYYIXTIKQ-UHFFFAOYSA-N
MW528.03 g/mol
LogP4.14
Rot. Bonds6

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

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide (PubChem CID 43915886) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
PubChem CID43915886
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-18-2-6-21(7-3-18)36(32,33)28-23-8-5-20(15-22(23)27)26(31)30-12-10-29(11-13-30)16-19-4-9-24-25(14-19)35-17-34-24/h2-9,14-15,28H,10-13,16-17H2,1H3
InChIKeyUFUFWAYYIXTIKQ-UHFFFAOYSA-N
XLogP4.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
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-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
[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]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
CID 2333559

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide (CID 43915886) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2Cl)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is UFUFWAYYIXTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-18-2-6-21(7-3-18)36(32,33)28-23-8-5-20(15-22(23)27)26(31)30-12-10-29(11-13-30)16-19-4-9-24-25(14-19)35-17-34-24/h2-9,14-15,28H,10-13,16-17H2,1H3.
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 528.03 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 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]-2-chlorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43915886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).