4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide

C31H32BrN5O4S — CID 68531751

IUPAC4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
SMILESCc1ccnc(N2CCN(CCNC(=O)c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccc(Br)cc4)cc3)CC2)c1
InChIInChI=1S/C31H32BrN5O4S/c1-23-14-15-33-30(22-23)37-20-18-36(19-21-37)17-16-34-31(38)24-6-12-27(13-7-24)42(39,40)35-28-4-2-3-5-29(28)41-26-10-8-25(32)9-11-26/h2-15,22,35H,16-21H2,1H3,(H,34,38)
InChIKeyVUOVPHADBGPOPF-UHFFFAOYSA-N
MW650.60 g/mol
LogP5.30
Rot. Bonds10

About 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide

4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 68531751) has the molecular formula C31H32BrN5O4S and a molecular weight of 650.60 g/mol. Its IUPAC name is 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
PubChem CID68531751
Molecular FormulaC31H32BrN5O4S
Molecular Weight650.60 g/mol
Exact Mass649.14
IUPAC Name4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
SMILESCc1ccnc(N2CCN(CCNC(=O)c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccc(Br)cc4)cc3)CC2)c1
InChIInChI=1S/C31H32BrN5O4S/c1-23-14-15-33-30(22-23)37-20-18-36(19-21-37)17-16-34-31(38)24-6-12-27(13-7-24)42(39,40)35-28-4-2-3-5-29(28)41-26-10-8-25(32)9-11-26/h2-15,22,35H,16-21H2,1H3,(H,34,38)
InChIKeyVUOVPHADBGPOPF-UHFFFAOYSA-N
XLogP5.30
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 68529823
3-methoxy-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide;dihydrochloride
CID 71449110
N-[2-(azepan-1-yl)ethyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 37295302
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-(phenylsulfamoyl)benzamide
CID 30900136
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 121038937
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24986738
4-[2-[(4-methylphenyl)sulfonylamino]phenoxy]benzamide
CID 169372806
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041478
4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
CID 87486343
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 68531721

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide (CID 68531751) is 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide is Cc1ccnc(N2CCN(CCNC(=O)c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccc(Br)cc4)cc3)CC2)c1.
What is the InChIKey of 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is VUOVPHADBGPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN5O4S/c1-23-14-15-33-30(22-23)37-20-18-36(19-21-37)17-16-34-31(38)24-6-12-27(13-7-24)42(39,40)35-28-4-2-3-5-29(28)41-26-10-8-25(32)9-11-26/h2-15,22,35H,16-21H2,1H3,(H,34,38).
What are the key properties of 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?
4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 650.60 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenoxy)phenyl]sulfamoyl]-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 68531751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).