N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide

C27H30N4O4S2 — CID 10437265

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2)c1
InChIInChI=1S/C27H30N4O4S2/c1-34-22-11-12-24(35-2)26(19-22)37(32,33)29-21-9-7-20(8-10-21)13-14-30-15-17-31(18-16-30)27-23-5-3-4-6-25(23)36-28-27/h3-12,19,29H,13-18H2,1-2H3
InChIKeyAZOJZIORHYYAEV-UHFFFAOYSA-N
MW538.70 g/mol
LogP4.48
Rot. Bonds9

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 10437265) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID10437265
Molecular FormulaC27H30N4O4S2
Molecular Weight538.70 g/mol
Exact Mass538.17
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2)c1
InChIInChI=1S/C27H30N4O4S2/c1-34-22-11-12-24(35-2)26(19-22)37(32,33)29-21-9-7-20(8-10-21)13-14-30-15-17-31(18-16-30)27-23-5-3-4-6-25(23)36-28-27/h3-12,19,29H,13-18H2,1-2H3
InChIKeyAZOJZIORHYYAEV-UHFFFAOYSA-N
XLogP4.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide (CID 10437265) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2)c1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is AZOJZIORHYYAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-34-22-11-12-24(35-2)26(19-22)37(32,33)29-21-9-7-20(8-10-21)13-14-30-15-17-31(18-16-30)27-23-5-3-4-6-25(23)36-28-27/h3-12,19,29H,13-18H2,1-2H3.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 538.70 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 10437265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).