N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

C27H29BrN6O5S — CID 10122004

IUPACN-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCN1CCN(C(=O)C(CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C27H29BrN6O5S/c1-33-12-14-34(15-13-33)27(37)22(16-25(35)32-24-11-10-20(28)17-30-24)31-26(36)19-8-6-18(7-9-19)21-4-2-3-5-23(21)40(29,38)39/h2-11,17,22H,12-16H2,1H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
InChIKeyXSKHIJAFGVJFOR-UHFFFAOYSA-N
MW629.54 g/mol
LogP2.06
Rot. Bonds8

About N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10122004) has the molecular formula C27H29BrN6O5S and a molecular weight of 629.54 g/mol. Its IUPAC name is N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10122004
Molecular FormulaC27H29BrN6O5S
Molecular Weight629.54 g/mol
Exact Mass628.11
IUPAC NameN-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCN1CCN(C(=O)C(CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C27H29BrN6O5S/c1-33-12-14-34(15-13-33)27(37)22(16-25(35)32-24-11-10-20(28)17-30-24)31-26(36)19-8-6-18(7-9-19)21-4-2-3-5-23(21)40(29,38)39/h2-11,17,22H,12-16H2,1H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
InChIKeyXSKHIJAFGVJFOR-UHFFFAOYSA-N
XLogP2.06
TPSA154.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.54
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (CID 10122004) is N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is CN1CCN(C(=O)C(CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is XSKHIJAFGVJFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O5S/c1-33-12-14-34(15-13-33)27(37)22(16-25(35)32-24-11-10-20(28)17-30-24)31-26(36)19-8-6-18(7-9-19)21-4-2-3-5-23(21)40(29,38)39/h2-11,17,22H,12-16H2,1H3,(H,31,36)(H2,29,38,39)(H,30,32,35).
What are the key properties of N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 629.54 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10122004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).