N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide

C31H30N6O5S2 — CID 45258653

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3Nc3ccc(S(=O)(=O)Nc4nc5c(OC)cccc5s4)cc3)CC2)cc1
InChIInChI=1S/C31H30N6O5S2/c1-41-23-12-10-22(11-13-23)36-17-19-37(20-18-36)30(38)25-5-4-16-32-29(25)33-21-8-14-24(15-9-21)44(39,40)35-31-34-28-26(42-2)6-3-7-27(28)43-31/h3-16H,17-20H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVMVQYKRIUIFZLR-UHFFFAOYSA-N
MW630.75 g/mol
LogP5.22
Rot. Bonds9

About N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 45258653) has the molecular formula C31H30N6O5S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide
PubChem CID45258653
Molecular FormulaC31H30N6O5S2
Molecular Weight630.75 g/mol
Exact Mass630.17
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3Nc3ccc(S(=O)(=O)Nc4nc5c(OC)cccc5s4)cc3)CC2)cc1
InChIInChI=1S/C31H30N6O5S2/c1-41-23-12-10-22(11-13-23)36-17-19-37(20-18-36)30(38)25-5-4-16-32-29(25)33-21-8-14-24(15-9-21)44(39,40)35-31-34-28-26(42-2)6-3-7-27(28)43-31/h3-16H,17-20H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVMVQYKRIUIFZLR-UHFFFAOYSA-N
XLogP5.22
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55955807
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799406
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 25361326
4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3376104
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
[2-(3,4-dimethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1431769
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
CID 121127961
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide (CID 45258653) is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide is COc1ccc(N2CCN(C(=O)c3cccnc3Nc3ccc(S(=O)(=O)Nc4nc5c(OC)cccc5s4)cc3)CC2)cc1.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is VMVQYKRIUIFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5S2/c1-41-23-12-10-22(11-13-23)36-17-19-37(20-18-36)30(38)25-5-4-16-32-29(25)33-21-8-14-24(15-9-21)44(39,40)35-31-34-28-26(42-2)6-3-7-27(28)43-31/h3-16H,17-20H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 630.75 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 45258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).